5LLA
Crystal structure of human carbonic anhydrase isozyme XIII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
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 |
Wavelength(s) | 0.826606 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.023, 57.276, 159.284 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 79.640 - 1.500 |
R-factor | 0.1821 |
Rwork | 0.179 |
R-free | 0.21250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4knn |
RMSD bond length | 0.025 |
RMSD bond angle | 2.452 |
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] | 159.284 | 159.284 | 1.580 |
High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
Rmerge | 0.017 | 0.358 | |
Rmeas | 0.040 | ||
Rpim | 0.016 | ||
Total number of observations | 524723 | ||
Number of reflections | 82297 | ||
<I/σ(I)> | 26.8 | 32.7 | 2.2 |
Completeness [%] | 99.3 | 98.2 | 99.2 |
Redundancy | 6.4 | 5.8 | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 291 | Crystallization buffer: 0.1M ammonium citrate (pH 7), 0.1M sodium acetate (pH 4.5) and 26% PEG3350 |