4KP5
Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
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 | 77.297, 74.157, 91.395 |
Unit cell angles | 90.00, 108.81, 90.00 |
Refinement procedure
Resolution | 73.130 - 1.450 |
R-factor | 0.181 |
Rwork | 0.177 |
R-free | 0.21600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jd0 |
RMSD bond length | 0.032 |
RMSD bond angle | 2.530 |
Data reduction software | XDS |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 86.515 | 86.510 | 1.530 |
High resolution limit [Å] | 0.945 | 4.590 | 1.450 |
Rmerge | 0.045 | 0.027 | 0.253 |
Rmeas | 0.030 | 0.300 | |
Rpim | 0.010 | 0.120 | |
Total number of observations | 41986 | 157582 | |
Number of reflections | 168177 | ||
<I/σ(I)> | 24.3 | 57.4 | 6.6 |
Completeness [%] | 97.5 | 99.9 | 95.2 |
Redundancy | 7 | 7.5 | 6.6 |
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, 30% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K |