6SDH
Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 5 mM
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.298, 41.739, 72.337 |
Unit cell angles | 90.00, 104.11, 90.00 |
Refinement procedure
Resolution | 39.900 - 1.040 |
R-factor | 0.1319 |
Rwork | 0.131 |
R-free | 0.14750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.020 |
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] | 41.739 | 1.100 |
High resolution limit [Å] | 1.039 | 1.040 |
Number of reflections | 112924 | 15400 |
<I/σ(I)> | 10.56 | 4.26 |
Completeness [%] | 95.9 | 81.1 |
Redundancy | 3.5 | 2.89 |
CC(1/2) | 0.989 | 0.967 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | Ammonium sulfate 2.7 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid |