5LLN
Crystal structure of human carbonic anhydrase isozyme XIII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
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 | 2013-05-23 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.826606 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.520, 57.334, 159.708 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 79.850 - 1.600 |
R-factor | 0.1719 |
Rwork | 0.168 |
R-free | 0.20570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nno |
RMSD bond length | 0.022 |
RMSD bond angle | 2.216 |
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] | 159.708 | 159.708 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Rmerge | 0.053 | 0.279 | |
Number of reflections | 69410 | ||
<I/σ(I)> | 19.8 | 9.2 | 2.7 |
Completeness [%] | 99.9 | 99.9 | 99.9 |
Redundancy | 13.1 | 12.4 | 13.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | Crystallization buffer: 0.1M ammonium citrate (pH 5) and 20% PEG4000 |