6H3Q
Crystal structure of human carbonic anhydrase II in complex with the 4-(5-(chloromethyl)-1,3-selenazol-2-yl)benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.8731 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.378, 41.361, 72.047 |
Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
Resolution | 69.830 - 1.310 |
R-factor | 0.1833 |
Rwork | 0.182 |
R-free | 0.20690 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4fik |
RMSD bond length | 0.017 |
RMSD bond angle | 1.836 |
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] | 69.830 | 69.830 | 1.400 |
High resolution limit [Å] | 1.310 | 3.680 | 1.310 |
Rmerge | 0.142 | 0.062 | 1.007 |
Rmeas | 0.157 | 0.069 | 1.116 |
Total number of observations | 313339 | ||
Number of reflections | 58339 | 2736 | 10448 |
<I/σ(I)> | 5.97 | 22.06 | 0.95 |
Completeness [%] | 99.9 | 99.6 | 100 |
Redundancy | 5.371 | 5.46 | 5.335 |
CC(1/2) | 0.996 | 0.996 | 0.503 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM |