2X7U
Structures of human carbonic anhydrase II inhibitor complexes reveal a second binding site for steroidal and non-steroidal inhibitors.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SRS BEAMLINE PX14.2 |
Synchrotron site | SRS |
Beamline | PX14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-01-19 |
Detector | ADSC QUANTUM 4r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.502, 69.540, 73.207 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.910 - 2.120 |
R-factor | 0.198 |
Rwork | 0.198 |
R-free | 0.25300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ttm |
RMSD bond length | 0.006 |
RMSD bond angle | 1.300 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.230 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.070 | 0.380 |
Number of reflections | 12877 | |
<I/σ(I)> | 15.2 | 2.8 |
Completeness [%] | 82.0 | 42.1 |
Redundancy | 2.2 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 277 | 100 MM TRIS-HCL, 1 MM ZNSO4, 2.38 M AMMONIUM SULFATE; 30 MM 2-MERCAPTOETHANOL, 2.5% GLYCEROL; 0.5 MM 2-METHOXYESTRADIOL 3-O-SULFAMATE, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K |