Re: [ccp4bb] Paired refinement proves data quality goes beyond the spatial limits of the detector
This advance brings deep new meaning to crystallographic data having both a real and an imaginary component! On 3/31/20, 11:36 PM, "CCP4 bulletin board on behalf of Petr Kolenko" wrote: Dear colleagues, We, the developers of a program for paired refinement, have found a remarkable feature that should be shared with the community. The fact that data beyond the arbitrary cutoff may cause an improvement of electron density and make your models better is generally accepted. We found now that the data beyond the dimensions of the detector are still useful, should be used in refinement, deposited in your structure factor file and if possible, made publicly available in data repositories as well! This leads us to a general recommendation, please deposit your raw data including regions beyond the detector edge or better the corner. Share the maximum available and be FAIR. Stay safe, best regards, Petr To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
Re: [ccp4bb] Paired refinement proves data quality goes beyond the spatial limits of the detector
NMR spectroscopists are ~50 years ahead of us on this. They call it "zero filling". Fortunately, these extra data compress very well. -James Holton MAD Scientist On 3/31/2020 9:36 PM, Petr Kolenko wrote: Dear colleagues, We, the developers of a program for paired refinement, have found a remarkable feature that should be shared with the community. The fact that data beyond the arbitrary cutoff may cause an improvement of electron density and make your models better is generally accepted. We found now that the data beyond the dimensions of the detector are still useful, should be used in refinement, deposited in your structure factor file and if possible, made publicly available in data repositories as well! This leads us to a general recommendation, please deposit your raw data including regions beyond the detector edge or better the corner. Share the maximum available and be FAIR. Stay safe, best regards, Petr To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
Re: [ccp4bb] Paired refinement proves data quality goes beyond the spatial limits of the detector
That's a great news! But please be aware that those data are extremely anisotropic. The ones below the detector are partially absorbed by the experimental table. Your refinement must take this into account! Gianluca Santoni, serial crystallographer ESRF structural biology group 71 avenue des Martyrs 38027 Grenoble cedex (France) On 01/04/2020 07:30, Edward Snell wrote: We managed to remove the detector and consequently all the instrument noise using the same procedure. Remarkable effect - absolutely noiseless images. We call it the Adjusted Pixel Readout Index Linked effect. There must be an Ig prize in this. (shameless but serious plug - our Crystallization Center is operational and prioritizing Covid-19 projects - http://getacrystal.org) From: CCP4 bulletin board on behalf of Frank von Delft Sent: Wednesday, April 1, 2020 1:18 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Paired refinement proves data quality goes beyond the spatial limits of the detector That is awesome. It means we can add data up to a kilometer out, and start modelling quarks? I urge the community to deposit all raw data to a virtual detector of 1km in size - I'm sure Google will happily stump up for the storage costs, the business case is unarguable. On 01/04/2020 05:36, Petr Kolenko wrote: Dear colleagues, We, the developers of a program for paired refinement, have found a remarkable feature that should be shared with the community. The fact that data beyond the arbitrary cutoff may cause an improvement of electron density and make your models better is generally accepted. We found now that the data beyond the dimensions of the detector are still useful, should be used in refinement, deposited in your structure factor file and if possible, made publicly available in data repositories as well! This leads us to a general recommendation, please deposit your raw data including regions beyond the detector edge or better the corner. Share the maximum available and be FAIR. Stay safe, best regards, Petr To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
Re: [ccp4bb] Paired refinement proves data quality goes beyond the spatial limits of the detector
We managed to remove the detector and consequently all the instrument noise using the same procedure. Remarkable effect - absolutely noiseless images. We call it the Adjusted Pixel Readout Index Linked effect. There must be an Ig prize in this. (shameless but serious plug - our Crystallization Center is operational and prioritizing Covid-19 projects - http://getacrystal.org) From: CCP4 bulletin board on behalf of Frank von Delft Sent: Wednesday, April 1, 2020 1:18 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Paired refinement proves data quality goes beyond the spatial limits of the detector That is awesome. It means we can add data up to a kilometer out, and start modelling quarks? I urge the community to deposit all raw data to a virtual detector of 1km in size - I'm sure Google will happily stump up for the storage costs, the business case is unarguable. On 01/04/2020 05:36, Petr Kolenko wrote: > Dear colleagues, > We, the developers of a program for paired refinement, have found a > remarkable feature that should be shared with the community. The fact that > data beyond the arbitrary cutoff may cause an improvement of electron density > and make your models better is generally accepted. We found now that the data > beyond the dimensions of the detector are still useful, should be used in > refinement, deposited in your structure factor file and if possible, made > publicly available in data repositories as well! This leads us to a general > recommendation, please deposit your raw data including regions beyond the > detector edge or better the corner. Share the maximum available and be FAIR. > Stay safe, best regards, > Petr > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
Re: [ccp4bb] Paired refinement proves data quality goes beyond the spatial limits of the detector
That is awesome. It means we can add data up to a kilometer out, and start modelling quarks? I urge the community to deposit all raw data to a virtual detector of 1km in size - I'm sure Google will happily stump up for the storage costs, the business case is unarguable. On 01/04/2020 05:36, Petr Kolenko wrote: Dear colleagues, We, the developers of a program for paired refinement, have found a remarkable feature that should be shared with the community. The fact that data beyond the arbitrary cutoff may cause an improvement of electron density and make your models better is generally accepted. We found now that the data beyond the dimensions of the detector are still useful, should be used in refinement, deposited in your structure factor file and if possible, made publicly available in data repositories as well! This leads us to a general recommendation, please deposit your raw data including regions beyond the detector edge or better the corner. Share the maximum available and be FAIR. Stay safe, best regards, Petr To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
