PDB entry 3ml2

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Real-space R-value

Real-space correlation coefficient

Temperature factor

Z-score

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Wilson

Padilla-Yeates

Data anisotropy

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EDS Summary

Map status:

CCP4 map created on 23-Apr-2011

Resolution from map calculation:

26.54 - 1.80 Å

Resolution from PDB header:

1.80 Å

R value for map:

0.195

R value (free R) from PDB header:

0.189 (0.222)

Completeness of data:

88.6 %

Space group:

P 1 21 1

Cell dimensions:

a=42.14 Å, b=41.20 Å, c=71.58 Å
alpha=90.00, beta=104.13, gamma=90.00

Number of reflections:

19805 (19895 in original CIF file)

Correlation coefficient Fo and Fc :

0.963

Overall anisotropy :

0.05 -1.41 1.66 0.00 0.60 0.00

Cruickshank DPI :

0.169 Å

Yeates <|L|>:

0.529

Yeates <L^2>:

0.365

Wilson plot B-factor:

26.6 Å²

Bulk-solvent scale factor (k):

0.406 e/Å³

Bulk-solvent B-factor:

27.3 Å²

Number of non-hydrogen atoms:

4087 plus 242 hetero atoms

Mean (st. dev.) values for non-water residues:

Real-space R-value:

0.091 (0.040)

Real-space correlation coefficient:

0.956 (0.023)

Occupancy-weighted average temp factor:

25.3 (7.3) Å²

Start

with map

centered on res

PDB header information

LYASE/LYASE INHIBITOR                   16-APR-10   3ML2    
HUMAN CARBONIC ANHYDSASE II IN COMPLEX WITH AN ARYL SULFONAM
2 INHIBITOR                                                 
 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                         
 ORGANISM_COMMON: HUMAN;                                    
 ORGANISM_TAXID: 9606;                                      
 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                       
 EXPRESSION_SYSTEM_TAXID: 469008;                           
 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS;                  
 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID                     
ZINC METALLOENZYME, METAL-BINDING, LYASE,SULFONAMIDE, ZINC L
 INHIBITOR, LYASE, LYASE-LYASE INHIBITOR COMPLEX            
B.S.AVVARU,J.WAGNER,A.H.ROBBINS,R.MCKENNA                   
   20-APR-11 3ML2    0                                      
 J.WAGNER,B.S.AVVARU,A.H.ROBBINS,A.SCOZZAFAVA,C.T.SU
 R.MCKENNA                                          
 COUMARINYL-SUBSTITUTED SULFONAMIDES STRONGLY INHIBI
 HUMAN CARBONIC ANHYDRASE ISOFORMS: SOLUTION AND    
 CRYSTALLOGRAPHIC INVESTIGATIONS.                   
 BIOORG.MED.CHEM.              V.  18  4873 2010    
                 ISSN 0968-0896                     
 20598552                                           
 10.1016/J.BMC.2010.06.028                          
                                                            
 RESOLUTION.    1.80 ANGSTROMS.