6G7A
Crystal structure of human carbonic anhydrase isozyme XII 2-(benzylamino)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide
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 | 2015-06-26 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.033200 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.296, 73.925, 91.217 |
Unit cell angles | 90.00, 108.92, 90.00 |
Refinement procedure
Resolution | 73.120 - 1.420 |
R-factor | 0.1558 |
Rwork | 0.152 |
R-free | 0.18590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ll9 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.332 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 86.290 | 86.290 | 1.500 |
High resolution limit [Å] | 1.420 | 4.490 | 1.420 |
Rmerge | 0.023 | 0.186 | |
Rmeas | 0.046 | 0.030 | 0.227 |
Rpim | 0.017 | 0.012 | 0.089 |
Number of reflections | 173178 | 20503 | |
<I/σ(I)> | 24.8 | 15.5 | 4.1 |
Completeness [%] | 94.9 | 99.5 | 77.2 |
Redundancy | 6.8 | 6.8 | 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 26% PEG4000 |