6FAF
Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.973 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.803, 71.086, 120.554 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.230 - 1.990 |
R-factor | 0.2057 |
Rwork | 0.203 |
R-free | 0.25710 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1jv0 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.294 |
Data reduction software | XDS (VERSION Jun 1, 2017) |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (version 5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.230 | 61.230 | 2.110 |
High resolution limit [Å] | 1.990 | 5.860 | 1.990 |
Rmerge | 0.053 | 0.022 | 0.384 |
Rmeas | 0.061 | 0.026 | 0.440 |
Number of reflections | 34911 | 1543 | 5104 |
<I/σ(I)> | 13.65 | 41.01 | 2.59 |
Completeness [%] | 92.9 | 95 | 85.7 |
Redundancy | 3.924 | 3.879 | 3.669 |
CC(1/2) | 0.999 | 0.999 | 0.833 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 296 | 28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM |