Dear Crystallographers, I am getting an error when I try to merge two mtz's from mosflm, one with 180 and one with 360 frames, each from different but similar crystals--see below. I can't imagine this really exceeds the max number of records, so what am I doing wrong? Additionally but related, what is the optimal procedure in CCP4 for combining data from two similar crystals?
JPK #CCP4I VERSION CCP4Interface 2.1.0 #CCP4I SCRIPT LOG sortmtz #CCP4I DATE 18 Nov 2011 09:26:28 #CCP4I USER 'UNKNOWN' #CCP4I PROJECT NatVSulP #CCP4I JOB_ID 26 #CCP4I SCRATCH C:/Ccp4Temp #CCP4I HOSTNAME chloe #CCP4I PID 5396 <html> <!-- CCP4 HTML LOGFILE --> <hr> <a name="smsortmtz"><h2>SORTMTZ</h2></a> <pre> ############################################################### ############################################################### ############################################################### ### CCP4 6.2: SORTMTZ version 6.2 : 06/09/05## ############################################################### User: Jacob Run date: 18/11/2011 Run time: 09:26:28 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up. </pre> <a name="tocSORTMTZ"><h2>Contents</h2></a> <ul> <li><a href="#commandSORTMTZ">Command Input</a> <li><a href="#inputSORTMTZ">Input File Details</a> <li><a href="#outputSORTMTZ">Output File Details</a> <li><a href="#outSORTMTZ">Header Information for Output MTZ File</a> </ul> <hr> <a name="commandSORTMTZ"><h3>Command Input</h3></a> <a href="C:\CCP4-Packages\ccp4-6.2.0\html/sortmtz.html#ascend">ASCEND/DESCEND</a> <a href="C:\CCP4-Packages\ccp4-6.2.0\html/sortmtz.html#sort_keys">SORT KEYS</a> <pre> Data line--- ASCEND Data line--- H K L M/ISYM BATCH Data line--- "C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_jpk_raw.mtz" </pre> <hr> <a name="inputSORTMTZ"><h3>Input File Details</h3></a> <pre> OPENED INPUT MTZ FILE Logical Name: C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_jpk_raw.mtz Filename: C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_jpk_raw.mtz * Title: Untitled * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 New New New 82.0600 82.0600 159.2500 90.0000 90.0000 90.0000 0.97856 * Number of Columns = 18 * Number of Reflections = 1526614 * Missing value set to NaN in input mtz file * Number of Batches = 360 * Column Labels : H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART FLAG BGPKRATIOS * Column Types : H H H Y B J Q J Q R R R R R R I I R * Associated datasets : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 82.0600 82.0600 159.2500 90.0000 90.0000 90.0000 * Resolution Range : 0.00030 0.15998 ( 58.026 - 2.500 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P43212' (number 96) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4-Packages\ccp4-6.2.0\lib\data\syminfo.lib 5 sort keys, in columns 1 2 3 4 5 </pre> <hr> <a name="outputSORTMTZ"><h3>Output File Details</h3></a> <pre> 1526614 records read from file 1 Data line--- "C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_chs_raw_batched_up_to_401.mtz" </pre> <hr> <a name="inputSORTMTZ"><h3>Input File Details</h3></a> <pre> OPENED INPUT MTZ FILE Logical Name: C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_chs_raw_batched_up_to_401.mtz Filename: C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_chs_raw_batched_up_to_401.mtz * Title: [No title given] * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 New New New 82.3400 82.3400 161.4500 90.0000 90.0000 90.0000 0.97940 * Number of Columns = 18 * Number of Reflections = 536433 * Missing value set to NaN in input mtz file * Number of Batches = 180 * Column Labels : H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART FLAG BGPKRATIOS * Column Types : H H H Y B J Q J Q R R R R R R I I R * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 82.3400 82.3400 161.4500 90.0000 90.0000 90.0000 * Resolution Range : 0.00015 0.16000 ( 82.340 - 2.500 A ) * Sort Order : 1 2 3 4 5 * Space group = 'P43212' (number 96) Too many records SORTMTZ failed to release record to sort procedure, status = 1 SORTMTZ: Sorting failed Times: User: 0.0s System: 0.0s Elapsed: 0:05 </pre> </html> *************************************************************************** * Information from CCP4Interface script *************************************************************************** The program run with command: sortmtz HKLOUT "C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_comb_raw.mtz" has failed with error message SORTMTZ: Sorting failed *************************************************************************** #CCP4I TERMINATION STATUS 0 " SORTMTZ: Sorting failed" #CCP4I TERMINATION TIME 18 Nov 2011 09:26:33 #CCP4I MESSAGE Task failed -- ******************************************* Jacob Pearson Keller Northwestern University Medical Scientist Training Program email: j-kell...@northwestern.edu *******************************************