6QL1
Crystal structure of chimeric carbonic anhydrase VI 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 P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-05-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.976300 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.299, 41.401, 71.242 |
Unit cell angles | 90.00, 104.31, 90.00 |
Refinement procedure
Resolution | 39.860 - 1.420 |
R-factor | 0.1611 |
Rwork | 0.158 |
R-free | 0.18570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.992 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.031 | 69.031 | 1.500 |
High resolution limit [Å] | 1.418 | 4.490 | 1.420 |
Rmerge | 0.029 | 0.241 | |
Rmeas | 0.052 | 0.035 | 0.293 |
Rpim | 0.019 | 0.013 | 0.112 |
Total number of observations | 293373 | ||
Number of reflections | 42097 | ||
<I/σ(I)> | 22.7 | 18.1 | 3 |
Completeness [%] | 92.8 | 97.8 | 74.1 |
Redundancy | 7 | 6.8 | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer was 0.1M sodium BICINE (pH 9), 0.2M ammonium sulfate and 2M sodium malonate (pH 7) |