6G6T
Crystal structure of human carbonic anhydrase isozyme II with N-butyl-2,4-dichloro-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 | 2013-05-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.975522 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.057, 41.196, 72.094 |
Unit cell angles | 90.00, 104.19, 90.00 |
Refinement procedure
Resolution | 39.710 - 1.120 |
R-factor | 0.1467 |
Rwork | 0.143 |
R-free | 0.17740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ht0 |
RMSD bond length | 0.030 |
RMSD bond angle | 2.837 |
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] | 41.196 | 41.196 | 1.180 |
High resolution limit [Å] | 1.120 | 3.550 | 1.123 |
Rmerge | 0.083 | 0.064 | |
Rmeas | 0.066 | 0.102 | 0.089 |
Rpim | 0.025 | 0.039 | 0.038 |
Number of reflections | 86201 | ||
<I/σ(I)> | 28.4 | 6.6 | 11 |
Completeness [%] | 94.3 | 98.6 | 73.4 |
Redundancy | 6.4 | 6.6 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer: 0.1M sodium bicine (pH 9), 0.2M ammonium sulfate and 2M sodium malonate (pH 7) |