6YH8
Crystal structure of chimeric carbonic anhydrase XII with 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide
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) | 0.97630 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.035, 41.044, 71.429 |
Unit cell angles | 90.00, 103.93, 90.00 |
Refinement procedure
Resolution | 39.570 - 1.200 |
R-factor | 0.1393 |
Rwork | 0.136 |
R-free | 0.17210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4q09 |
RMSD bond length | 0.015 |
RMSD bond angle | 2.283 |
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] | 40.798 | 40.798 | 1.260 |
High resolution limit [Å] | 1.200 | 3.790 | 1.200 |
Rmerge | 0.038 | 0.156 | |
Rmeas | 0.049 | 0.047 | 0.195 |
Rpim | 0.021 | 0.020 | 0.086 |
Total number of observations | 364422 | 12281 | 49610 |
Number of reflections | 71228 | 2435 | 9967 |
<I/σ(I)> | 19.9 | 43 | 7.7 |
Completeness [%] | 96.5 | 99.4 | 93.1 |
Redundancy | 5.1 | 5 | 5 |
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 |