6G5L
Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-(cyclohexylamino)-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide
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 | 2014-01-08 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.975522 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.127, 74.235, 91.527 |
Unit cell angles | 90.00, 108.64, 90.00 |
Refinement procedure
Resolution | 73.080 - 1.210 |
R-factor | 0.1396 |
Rwork | 0.136 |
R-free | 0.17340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jd0 |
RMSD bond length | 0.029 |
RMSD bond angle | 2.514 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 73.083 | 73.083 | 1.280 |
High resolution limit [Å] | 1.210 | 3.830 | 1.210 |
Rmerge | 0.040 | 0.421 | |
Rmeas | 0.053 | 0.049 | 0.500 |
Rpim | 0.020 | 0.019 | 0.191 |
Total number of observations | 1978101 | 64335 | 266665 |
Number of reflections | 284311 | ||
<I/σ(I)> | 20.2 | 52.6 | 4.6 |
Completeness [%] | 95.9 | 98 | 92.9 |
Redundancy | 7 | 6.8 | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 291 | Crystallization buffer: 0.1M ammonium citrate (pH 7.2), 0.2 M ammonium sulfate and 30% PEG4000 |