4QIZ
Crystal structure of human carbonic anhydrase isozyme XIII with inhibitor
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 | 2012-12-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.826606 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.576, 159.618, 57.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.160 - 1.550 |
R-factor | 0.17851 |
Rwork | 0.175 |
R-free | 0.20936 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.025 |
RMSD bond angle | 2.332 |
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] | 57.100 | 57.100 | 1.630 |
High resolution limit [Å] | 1.550 | 4.900 | 1.550 |
Rmerge | 0.012 | 0.405 | |
Number of reflections | 75960 | ||
<I/σ(I)> | 27.2 | 13.2 | 1.9 |
Completeness [%] | 99.9 | 99.7 | 100 |
Redundancy | 6.6 | 6.1 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 0.1M ammonium citrate (pH 5.0), 20% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K |