6HXD
Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-05-04 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.237, 41.498, 72.142 |
Unit cell angles | 90.00, 104.53, 90.00 |
Refinement procedure
Resolution | 22.843 - 1.119 |
R-factor | 0.1156 |
Rwork | 0.115 |
R-free | 0.13110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.096 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.500 | 1.190 |
High resolution limit [Å] | 1.119 | 1.120 |
Number of reflections | 91347 | 14347 |
<I/σ(I)> | 16.58 | 6.42 |
Completeness [%] | 97.7 | 95.6 |
Redundancy | 3.66 | 3.7 |
CC(1/2) | 0.999 | 0.979 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | Ammoniumsulfate 2.70 M, pH 0 7.8, staurated para-Chloromercuribenzoic acid. |