6HQX
Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide
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 | 2017-05-03 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.305, 41.424, 72.222 |
Unit cell angles | 90.00, 104.73, 90.00 |
Refinement procedure
Resolution | 23.748 - 1.097 |
R-factor | 0.1227 |
Rwork | 0.122 |
R-free | 0.13890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.072 |
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] | 41.424 | 1.160 |
High resolution limit [Å] | 1.097 | 1.100 |
Number of reflections | 97587 | 15119 |
<I/σ(I)> | 12.54 | 2.86 |
Completeness [%] | 98.6 | 95.1 |
Redundancy | 3.61 | 3.56 |
CC(1/2) | 0.999 | 0.891 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | Ammonium sulfate 2.70 M, pH = 7.8, saturated with p-Chloromercuribenzoic acid |