6YH4
Crystal structure of chimeric carbonic anhydrase XII with 2,3,5,6-Tetrafluoro-4-(propylthio)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 | 2013-05-23 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.976300 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.980, 40.995, 71.374 |
Unit cell angles | 90.00, 104.02, 90.00 |
Refinement procedure
Resolution | 39.540 - 1.300 |
R-factor | 0.1354 |
Rwork | 0.132 |
R-free | 0.16580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4q09 |
RMSD bond length | 0.023 |
RMSD bond angle | 2.173 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.995 | 40.995 | 1.370 |
High resolution limit [Å] | 1.300 | 4.110 | 1.300 |
Rmerge | 0.032 | 0.406 | |
Rmeas | 0.058 | 0.038 | 0.477 |
Rpim | 0.022 | 0.014 | 0.182 |
Total number of observations | 385099 | 13176 | 54121 |
Number of reflections | 57383 | 1912 | 8156 |
<I/σ(I)> | 16.5 | 42.5 | 4.3 |
Completeness [%] | 98.7 | 99.3 | 96.8 |
Redundancy | 6.7 | 6.9 | 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 |