6FAG
Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)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 | 62.604, 70.819, 120.579 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.070 - 1.790 |
R-factor | 0.21948 |
Rwork | 0.217 |
R-free | 0.26565 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1jv0 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.409 |
Data reduction software | XDS (VERSION Jun 1) |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.070 | 61.070 | 1.900 |
High resolution limit [Å] | 1.790 | 5.290 | 1.790 |
Rmerge | 0.057 | 0.029 | 0.493 |
Rmeas | 0.064 | 0.032 | 0.549 |
Number of reflections | 50051 | 1975 | 7922 |
<I/σ(I)> | 14.57 | 45.44 | 2.54 |
Completeness [%] | 98.0 | 91.3 | 97.7 |
Redundancy | 5.344 | 5.147 | 5.19 |
CC(1/2) | 0.999 | 0.999 | 0.718 |
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 |