Dear Shijun, The reject.hkl file is the file with all rejected reflections. The first three numbers are h, k and l. For the other items you have to consult the HKL manual. As I said, I am not familiar with HKL2000. However, in your case, I would look in the log files instead of the .hkl files and see if you can find somewhere how many reflections were rejected for what reason. With XDS, I know where to find these numbers, for HKL2000 you have to ask a HKL2000 expert. For that reason I CC’d this email to the bulletin board.
Best, Herman Von: 张士军 [mailto:21620150150...@stu.xmu.edu.cn] Gesendet: Donnerstag, 17. November 2016 13:41 An: Schreuder, Herman R&D/DE Betreff: Re: AW: AW: [ccp4bb] confusing crystal diffraction Dear Herman This is the rejection file ,I can not understand that.Does anyone familiar with HKL2000 tell me what those mean ? reject hkl 1 0 13 p+ 254 4.7 68.4 101 479.1 1 0 13 a+ 255 4.7 3117.1 101 479.1 1 0 13 p+ 256 4.7 263.7 101 479.1 0 -1 13 n+ 268 6.2 42.3 101 495.4 0 -1 13 a+ 269 6.2 3330.3 101 495.4 0 -1 13 p+ 270 6.2 881.7 101 495.4 -1 0 -13 n- 251 4.5 20.2 101 491.1 -1 0 -13 a- 252 4.5 2940.5 101 491.1 -1 0 -13 p- 253 4.5 460.7 101 491.1 0 1 -13 a- 89 6.6 2858.2 101 343.0 0 1 -13 p- 90 6.6 612.6 101 343.0 0 1 -13 p- 264 6.1 66.3 101 525.5 0 1 -13 a- 265 6.1 3533.4 101 525.5 0 1 -13 p- 266 6.1 796.9 101 525.5 0 -1 15 p+ 81 4.6 786.8 101 247.5 0 -1 15 a+ 82 4.6 916.5 101 247.5 0 1 -15 n- 85 5.1 15.5 101 229.2 0 1 -15 a- 86 5.1 1516.5 101 229.2 0 1 -15 p- 87 5.1 194.3 101 229.2 1 1 -8 n- 275 5.3 0.5 101 136.4 1 1 -8 p- 276 5.3 34.2 101 136.4 1 1 -8 p- 277 5.3 260.0 101 136.4 1 1 -8 a- 278 5.3 517.6 101 136.4 1 1 -8 p- 279 5.3 473.3 101 136.4 1 1 -8 p- 280 5.3 203.4 101 136.4 1 1 -8 p- 281 5.3 78.0 101 136.4 2 -1 7 n+ 285 4.4 32.2 101 280.7 2 -1 7 a+ 286 4.4 1731.7 101 280.7 2 -1 7 p+ 287 4.4 250.6 101 280.7 -----原始邮件----- 发件人: herman.schreu...@sanofi.com<mailto:herman.schreu...@sanofi.com> 发送时间: 2016年11月17日 星期四 收件人: 21620150150...@stu.xmu.edu.cn<mailto:21620150150...@stu.xmu.edu.cn> 抄送: 主题: AW: AW: [ccp4bb] confusing crystal diffraction Dear Shijun, You should be able to processes this data. I have seen far worse diffraction patterns. What is the reason the reflections get rejected? HKL2000 should have nice graphical facilities that allow you to see whether the observed reflections fit in the predicted boxes. Good luck! Herman Von: 张士军 [mailto:21620150150...@stu.xmu.edu.cn<mailto:21620150150...@stu.xmu.edu.cn>] Gesendet: Donnerstag, 17. November 2016 09:16 An: Schreuder, Herman R&D/DE Betreff: Re: AW: [ccp4bb] confusing crystal diffraction Dear Herman yes ,I sent some smearing picture now ,and I will try XDS to check whether it can work or not yours shijun -----原始邮件----- 发件人: herman.schreu...@sanofi.com<mailto:herman.schreu...@sanofi.com> 发送时间: 2016年11月17日 星期四 收件人: 21620150150...@stu.xmu.edu.cn<mailto:21620150150...@stu.xmu.edu.cn>, CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> 抄送: 主题: AW: [ccp4bb] confusing crystal diffraction Dear Could you send us some images of badly smearing spots? The images you sent us are absolutely fine and should not pose any problems processing. Also, what is the reason the reflections get rejected? I have no experience with HKL2000 but I am sure it will produce in the output a table with numbers of rejected reflections together with a reason why they were rejected. Reasons could e.g. be: overloads, spot too far from predicted position, overlapping reflections, bad scaling statistics etc. Did you impose any specific space group for processing? Judging from the images you send us, I would try processing in P1 (no space group imposed) and try to get the predicted spots as close as possible to the observed spots. If the spots at some other rotation angles are really smearing, I would switch to XDS, since XDS does a 3-dimensional profile fitting which works better for high-mosaicity (smearing) crystals. Good luck! Herman Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>] Im Auftrag von ??? Gesendet: Donnerstag, 17. November 2016 08:23 An: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Betreff: [ccp4bb] confusing crystal diffraction Hello guys I have crystal which was grown in 0.2M ammonium sulfate, 0.1M sodium cacodylate PH6.6, 40%MPD.I have asked how to resolve the smearing diffraction problem two month ago ,and got a lot of solutions .After tried most of the methods ,I can got a better diffraction result now,which was replace the MPD with glycerol step by step .Unfortunately the diffraction spots still have a little tailing,and it will smearing badly when the crystal rotated to some degree .According to this problem ,I have to cutoff some diffraction maps when I processing the data with HKL2000,but the scale result still has a high rejection percentage and Rmerge ,maybe I need adjust some parameter of HKL2000 when process ?I haven't any experience about that ,so Any one can give me some suggestions about the crystal harvest or HKL2000 process experience ? Thanks a lot !!!! Best Regard Shijun
