6R71
Crystal structure of human carbonic anhydrase isozyme XII with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-3 |
Synchrotron site | MAX II |
Beamline | I911-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-28 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.085, 70.835, 74.905 |
Unit cell angles | 90.00, 105.50, 90.00 |
Refinement procedure
Resolution | 36.500 - 2.000 |
R-factor | 0.1584 |
Rwork | 0.153 |
R-free | 0.20960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jd0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.517 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.034 | 37.034 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.049 | 0.353 | |
Rmeas | 0.121 | 0.060 | 0.420 |
Rpim | 0.047 | 0.024 | 0.163 |
Number of reflections | 29369 | 996 | 3987 |
<I/σ(I)> | 12.1 | 12 | 2.2 |
Completeness [%] | 95.7 | 98.4 | 89.8 |
Redundancy | 6.3 | 6.3 | 6.2 |
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 26% PEG4000 |