6S9G
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
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 PILATUS3 S 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.337, 41.456, 72.129 |
Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
Resolution | 23.810 - 1.140 |
R-factor | 0.1241 |
Rwork | 0.123 |
R-free | 0.14710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.984 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.460 | 1.210 |
High resolution limit [Å] | 1.140 | 1.140 |
Number of reflections | 87774 | 13942 |
<I/σ(I)> | 11.19 | 2.09 |
Completeness [%] | 98.9 | 97.5 |
Redundancy | 3.63 | 3.56 |
CC(1/2) | 0.999 | 0.802 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | Ammonium sulfate 2.7 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid |