6YHB
Crystal structure of chimeric carbonic anhydrase XII with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
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) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.964, 40.835, 70.419 |
Unit cell angles | 90.00, 103.50, 90.00 |
Refinement procedure
Resolution | 39.320 - 1.650 |
R-factor | 0.1818 |
Rwork | 0.177 |
R-free | 0.22280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4q09 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.703 |
Data reduction software | XDS |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 68.473 | 68.473 | 1.740 |
High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
Rmerge | 0.058 | 0.035 | 0.375 |
Rmeas | 0.067 | 0.040 | 0.441 |
Rpim | 0.025 | 0.016 | 0.166 |
Total number of observations | 189324 | 6018 | 27973 |
Number of reflections | 27868 | 935 | 4057 |
<I/σ(I)> | 18.3 | 44.1 | 4.5 |
Completeness [%] | 99.0 | 99.1 | 99.1 |
Redundancy | 6.8 | 6.4 | 6.9 |
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 |