7NZW
Crystal structure of chimeric carbonic anhydrase VA with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
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 | 2013-05-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97630 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.222, 41.289, 71.468 |
Unit cell angles | 90.00, 104.20, 90.00 |
Refinement procedure
Resolution | 69.280 - 1.450 |
R-factor | 0.1756 |
Rwork | 0.172 |
R-free | 0.20620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.999 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.285 | 69.285 | 1.530 |
High resolution limit [Å] | 1.450 | 4.590 | 1.450 |
Rmerge | 0.037 | 0.296 | |
Rmeas | 0.062 | 0.042 | 0.351 |
Rpim | 0.023 | 0.016 | 0.135 |
Total number of observations | 285097 | 9186 | 40590 |
Number of reflections | 42212 | 1398 | 6128 |
<I/σ(I)> | 16 | 34.3 | 5.1 |
Completeness [%] | 99.2 | 99.3 | 99.1 |
Redundancy | 6.8 | 6.6 | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 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 |