4Q6E
Crystal structure of human carbonic anhydrase isozyme II with 4-{[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzene-1-sulfonamide
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 | 2014-01-01 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.237, 41.241, 72.189 |
Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
Resolution | 39.880 - 1.120 |
R-factor | 0.133 |
Rwork | 0.130 |
R-free | 0.15800 |
Structure solution method | MR |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.024 |
RMSD bond angle | 2.362 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.241 | 41.240 | 1.180 |
High resolution limit [Å] | 1.120 | 3.550 | 1.120 |
Rmerge | 0.061 | 0.193 | |
Total number of observations | 19798 | 46827 | |
Number of reflections | 85569 | ||
<I/σ(I)> | 14.4 | 8.2 | 3.6 |
Completeness [%] | 92.8 | 98.4 | 66.7 |
Redundancy | 6.5 | 6.6 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 291K |