6I0L
Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-13 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.966 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.461, 70.453, 121.560 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.600 - 1.400 |
R-factor | 0.2056 |
Rwork | 0.204 |
R-free | 0.23690 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1jv0 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.449 |
Data reduction software | XDS (Jun 1, 2017 BUILT=20170923) |
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] | 28.600 | 28.600 | 1.480 |
High resolution limit [Å] | 1.400 | 4.150 | 1.400 |
Rmerge | 0.044 | 0.023 | 1.893 |
Rmeas | 0.051 | 0.027 | 2.241 |
Number of reflections | 105401 | 4318 | 16390 |
<I/σ(I)> | 11.88 | 45.56 | 0.58 |
Completeness [%] | 98.6 | 98.5 | 96.1 |
Redundancy | 3.46 | 3.439 | 3.389 |
CC(1/2) | 0.999 | 0.999 | 0.302 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 296 | 28% PEG 4000, 0,2 M Sodium acetate, Tris 100 mM |