Dear CCP4ers, I am trying to run watertidy from the windows gui to add waters, but get the error message below. Since the gui is so short, I don't think I am missing anything, so what I am doing wrong? Is there an alternative water-picker in the gui? I used to use watpick, but I believe that was in XPLOR...
Jacob #CCP4I VERSION CCP4Interface 2.1.0#CCP4I SCRIPT LOG watertidy#CCP4I DATE 19 Oct 2011 12:30:14#CCP4I USER 'UNKNOWN'#CCP4I PROJECT Tues2bot#CCP4I JOB_ID 18#CCP4I SCRATCH C:/Ccp4Temp#CCP4I HOSTNAME chloe#CCP4I PID 9820 <html> <!-- CCP4 HTML LOGFILE --><hr><pre> ############################################################### ############################################################### ############################################################### ### CCP4 6.2: DISTANG version 6.2 : 02/04/08## ############################################################### User: Jacob Run date: 19/10/2011 Run time: 12:30:15 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. Logical name: XYZIN File name: C:/Users/Jacob/Desktop/Dallos_Lab/3MGL_Crystals/APS_10_10_2011/jacob/2botnr3/TuesProcessing/Tues2bot_4.1_buccaneer2_refmac1.pdb PDB file is being opened on unit 1 for INPUT. MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE RF RO 0.012 -0.000 -0.000 -0.000 82.115 0.000 0.000 -0.000 -0.000 0.012 -0.000 0.000 0.000 82.115 0.000 0.000 0.000 -0.000 0.006 -0.000 0.000 0.000 159.320 -0.000 -0.000 0.000 -0.000 1.000 -0.000 0.000 -0.000 1.000 ARSE after CALL RBSPGRP(SPGRP)P 43 21 2 Data line--- title [No title given] Data line--- distance vdw intra Data line--- symmetry P43212 Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4-Packages\ccp4-6.2.0\lib\data\syminfo.lib Data line--- radii CA 1.5 C 1.5 N 1.5 O 1.5 SG 1.5 OW 1.5 Data line--- from atom 1 to 200000 Data line--- to atom to DISTANG: *** Two limits required***Times: User: 0.0s System: 0.0s Elapsed: 0:00 </pre></html>**************************************************************************** Information from CCP4Interface script***************************************************************************The program run with command: distang XYZIN "C:/Users/Jacob/Desktop/Dallos_Lab/3MGL_Crystals/APS_10_10_2011/jacob/2botnr3/TuesProcessing/Tues2bot_4.1_buccaneer2_refmac1.pdb" DISTOUT "C:/Ccp4Temp/Tues2bot_18_1_log_1.tmp" has failed with error message DISTANG: *** Two limits required****************************************************************************** #CCP4I TERMINATION STATUS 0 " DISTANG: *** Two limits required***"#CCP4I TERMINATION TIME 19 Oct 2011 12:30:15#CCP4I MESSAGE Task failed -- ******************************************* Jacob Pearson Keller Northwestern University Medical Scientist Training Program email: j-kell...@northwestern.edu *******************************************
