6YH5
Crystal structure of chimeric carbonic anhydrase XII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]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 | 2012-11-30 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.826605 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.829, 41.103, 71.699 |
Unit cell angles | 90.00, 103.66, 90.00 |
Refinement procedure
Resolution | 40.650 - 1.200 |
R-factor | 0.1266 |
Rwork | 0.123 |
R-free | 0.15900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4q09 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.997 |
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] | 69.672 | 69.672 | 1.260 |
High resolution limit [Å] | 1.200 | 3.790 | 1.200 |
Rmerge | 0.030 | 0.292 | |
Rmeas | 0.057 | 0.035 | 0.349 |
Rpim | 0.022 | 0.013 | 0.135 |
Total number of observations | 494667 | 16086 | 68309 |
Number of reflections | 73229 | 2420 | 10593 |
<I/σ(I)> | 15.3 | 38.9 | 4.7 |
Completeness [%] | 98.8 | 98.8 | 98.3 |
Redundancy | 6.8 | 6.6 | 6.4 |
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 |