6I1U
Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide
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 | 42.284, 41.429, 72.214 |
Unit cell angles | 90.00, 104.50, 90.00 |
Refinement procedure
Resolution | 22.863 - 1.080 |
R-factor | 0.1166 |
Rwork | 0.116 |
R-free | 0.13280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.092 |
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] | 41.429 | 1.150 |
High resolution limit [Å] | 1.080 | 1.080 |
Number of reflections | 102490 | 15912 |
<I/σ(I)> | 14.53 | 4.09 |
Completeness [%] | 98.6 | 95.1 |
Redundancy | 3.6 | 3.57 |
CC(1/2) | 0.999 | 0.942 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | Ammoniumsulfate 2.70 M, pH = 7.8, saturated with para-Chloromercuribenzoic acid. |