6T5P
Human Carbonic anhydrase XII bound by 3,5-Di-tert-butylbenzenesulfonamide
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 | 2017-12-19 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.976200 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.431, 73.809, 91.287 |
Unit cell angles | 90.00, 108.95, 90.00 |
Refinement procedure
Resolution | 67.840 - 1.500 |
R-factor | 0.1762 |
Rwork | 0.173 |
R-free | 0.20370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht2 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.895 |
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] | 86.340 | 86.340 | 1.580 |
High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
Rmerge | 0.044 | 0.301 | |
Rmeas | 0.070 | 0.052 | 0.353 |
Rpim | 0.026 | 0.020 | 0.135 |
Total number of observations | 1059565 | 34162 | 154280 |
Number of reflections | 155086 | 5069 | 22581 |
<I/σ(I)> | 14.3 | 26.6 | 5.3 |
Completeness [%] | 99.8 | 99.8 | 99.7 |
Redundancy | 6.8 | 6.7 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 291 | Crystallization buffer: 0.1M ammonium citrate (pH 7.2), 0.2 M ammonium sulfate and 30% PEG4000 |