7NZR
Crystal structure of chimeric carbonic anhydrase VA with 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]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 | 2013-05-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97630 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.324, 41.160, 71.681 |
Unit cell angles | 90.00, 104.08, 90.00 |
Refinement procedure
Resolution | 41.050 - 1.284 |
R-factor | 0.1274 |
Rwork | 0.124 |
R-free | 0.15860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.016 |
RMSD bond angle | 2.143 |
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] | 69.528 | 69.528 | 1.350 |
High resolution limit [Å] | 1.280 | 4.060 | 1.284 |
Rmerge | 0.028 | 0.258 | |
Rmeas | 0.049 | 0.034 | 0.320 |
Rpim | 0.019 | 0.013 | 0.128 |
Number of reflections | 58838 | 2032 | 7326 |
<I/σ(I)> | 20.5 | 19.9 | 2.9 |
Completeness [%] | 96.3 | 99.6 | 83.4 |
Redundancy | 6.7 | 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 |