4Q6D
Crystal structure of human carbonic anhydrase isozyme II with 4-[(Z)-azepan-1-yldiazenyl]benzenesulfonamide
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 | 42.125, 41.195, 71.813 |
Unit cell angles | 90.00, 104.19, 90.00 |
Refinement procedure
Resolution | 39.730 - 1.120 |
R-factor | 0.131 |
Rwork | 0.128 |
R-free | 0.15400 |
Structure solution method | MR |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.025 |
RMSD bond angle | 2.605 |
Data scaling software | SCALA (3.3.20) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.195 | 41.190 | 1.180 |
High resolution limit [Å] | 1.120 | 3.550 | 1.120 |
Rmerge | 0.076 | 0.081 | 0.166 |
Total number of observations | 19514 | 53700 | |
Number of reflections | 87368 | ||
<I/σ(I)> | 13.6 | 6.4 | 3.8 |
Completeness [%] | 95.8 | 98 | 80.2 |
Redundancy | 6.5 | 6.6 | 5.1 |
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 |