4QJ0
Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor
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 | 2012-11-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.510, 74.242, 91.416 |
Unit cell angles | 90.00, 108.87, 90.00 |
Refinement procedure
Resolution | 67.800 - 1.550 |
R-factor | 0.18456 |
Rwork | 0.180 |
R-free | 0.22473 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jd0 |
RMSD bond length | 0.023 |
RMSD bond angle | 2.237 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 86.501 | 86.500 | 1.630 |
High resolution limit [Å] | 1.550 | 4.900 | 1.550 |
Rmerge | 0.054 | 0.371 | |
Number of reflections | 141122 | ||
<I/σ(I)> | 13.1 | 5.6 | 1.8 |
Completeness [%] | 99.4 | 99.4 | 99.7 |
Redundancy | 5.2 | 5.1 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.1M ammonium citrate pH 7.0, 0.2M ammonium sulfate, 26% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K |