6YH9
Crystal structure of chimeric carbonic anhydrase XII with 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-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 | 2012-11-30 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.826607 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.734, 40.869, 70.920 |
Unit cell angles | 90.00, 103.34, 90.00 |
Refinement procedure
Resolution | 40.620 - 1.550 |
R-factor | 0.1698 |
Rwork | 0.166 |
R-free | 0.20410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4q09 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.817 |
Data reduction software | XDS |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.010 | 69.007 | 1.630 |
High resolution limit [Å] | 1.550 | 4.900 | 1.550 |
Rmerge | 0.060 | 0.035 | 0.376 |
Rmeas | 0.068 | 0.040 | 0.441 |
Rpim | 0.026 | 0.016 | 0.167 |
Total number of observations | 226751 | 7295 | 33143 |
Number of reflections | 33601 | 1124 | 4869 |
<I/σ(I)> | 18.3 | 43.4 | 4.5 |
Completeness [%] | 98.8 | 98.8 | 98.8 |
Redundancy | 6.7 | 6.5 | 6.8 |
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 |