(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o13-o15 [ doi:10.1107/S1600536801020475 ]

Boc-tyrosyl-D-alanyl-glycyl-N-methyl-phenylalanyl-O-methyl-methionine hydrate: a protected analog of metkephamid

J. R. Deschamps, J. L. Flippen-Anderson, G. A. Brine, J. P. Hayes and C. George

Online 8 December 2001

Key indicators

Single-crystal X-ray study
T = 153 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.043
wR factor = 0.112
Data-to-parameter ratio = 10.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



SHFSU_01  Alert C The absolute value of parameter shift to su ratio > 0.05      
          Absolute value of the parameter shift to su ratio given   0.056       
          Additional refinement cycles may be required.                         

THETM_01  Alert C The value of sine(theta_max)/wavelength is less than 0.590    
          Calculated sin(theta_max)/wavelength =    0.5883                      

PLAT_302  Alert C Anion/Solvent Disorder .......................      12.00 Perc.

PLAT_601  Alert C Structure Contains Solvent Accessible VOIDS of      52.00 A   3

PLAT_731  Alert C Bond    Calc     0.88(4), Rep   0.874(18) ....       2.22 s.u-Ratio
                     O2S  -H2SB    1.555   1.555

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           65.10                 
         From the CIF: _reflns_number_total              10567                  
         Count of symmetry unique reflns         7221                           
         Completeness (_total/calc)            146.34%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      3346                           
         Fraction of Friedel pairs measured     0.463                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 5 Alert Level C = Please check