6YHC
Crystal structure of chimeric carbonic anhydrase XII with 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]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-F |
Wavelength(s) | 0.976300 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.890, 40.963, 71.406 |
Unit cell angles | 90.00, 103.78, 90.00 |
Refinement procedure
Resolution | 40.680 - 1.280 |
R-factor | 0.1346 |
Rwork | 0.130 |
R-free | 0.17210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4q09 |
RMSD bond length | 0.014 |
RMSD bond angle | 2.068 |
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] | 40.963 | 40.963 | 1.350 |
High resolution limit [Å] | 1.280 | 4.050 | 1.280 |
Rmerge | 0.032 | 0.266 | |
Rmeas | 0.060 | 0.042 | 0.381 |
Rpim | 0.033 | 0.023 | 0.207 |
Total number of observations | 199179 | 6525 | 28295 |
Number of reflections | 59961 | 2011 | 8628 |
<I/σ(I)> | 9.2 | 20.3 | 3 |
Completeness [%] | 98.7 | 99.6 | 98.2 |
Redundancy | 3.3 | 3.2 | 3.3 |
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 |