(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o62-o64 [ doi:10.1107/S1600536801021079 ]

The cis,cis-proline isomer of ceratospongamide

M. Doi, A. Yumiba and A. Asano

Online 14 December 2001

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.020 Å
R factor = 0.098
wR factor = 0.155
Data-to-parameter ratio = 8.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



THETM_01  Alert A The value of sine(theta_max)/wavelength is less than 0.550    
          Calculated sin(theta_max)/wavelength =    0.5376

Author response: In the shell over 2q\=112 \%, the completeness was very low. Therefore, reflections of this shell were omitted at the final refinement stage.

PLAT_601  Alert A Structure Contains Solvent Accessible VOIDS of     227.00 A   3

Author response: I think the structures of peptides often give bigger VOIDS because the amino acids have relatively many branches.


 Alert Level B:



RINTA_01  Alert B The value of Rint is greater than 0.15                        
          Rint given   0.193

Author response: Reflections are quite weak, and date collection could not cover enough region.


 Alert Level C:



PLAT_213  Alert C Atom C21     has ADP max/min Ratio ...........       3.50 prolate

PLAT_360  Alert C Short  C(sp3)-C(sp3) Bond  C(51)  -   C(52)  =       1.43 Ang.

PLAT_369  Alert C Long   C(sp2)-C(sp2) Bond  C(33)  -   C(36)  =       1.53 Ang.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           55.98                 
         From the CIF: _reflns_number_total               4062                  
         From the CIF: _diffrn_reflns_limit_ max hkl   13.    9.   58.          
         From the CIF: _diffrn_reflns_limit_ min hkl    0.    0.  -16.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   13.   13.   58.                               
         Calculated minimum hkl  -13.  -13.  -58.                               
          ALERT: Expected hkl max differ from CIF values                        

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           55.98                 
         From the CIF: _reflns_number_total               4062                  
         Count of symmetry unique reflns         3433                           
         Completeness (_total/calc)            118.32%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       629                           
         Fraction of Friedel pairs measured     0.183                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 2 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 3 Alert Level C = Please check