6GOT
Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(phenethylthio)benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-13 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.827 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.443, 41.284, 72.171 |
Unit cell angles | 90.00, 104.38, 90.00 |
Refinement procedure
Resolution | 41.110 - 1.560 |
R-factor | 0.2001 |
Rwork | 0.199 |
R-free | 0.22330 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4fik |
RMSD bond length | 0.015 |
RMSD bond angle | 1.710 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.110 | 41.110 | 1.670 |
High resolution limit [Å] | 1.560 | 4.390 | 1.560 |
Rmerge | 0.173 | 0.064 | 0.800 |
Rmeas | 0.196 | 0.066 | 0.880 |
Number of reflections | 33578 | 1583 | 6131 |
<I/σ(I)> | 5.48 | 16.84 | 1.26 |
Completeness [%] | 96.5 | 96.6 | 96.1 |
Redundancy | 4.21 | 4.19 | 4.27 |
CC(1/2) | 0.990 | 0.996 | 0.536 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 296 | 1.5 M sodium citrate, Tris 100 mM |