2X7T
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 PX9.6 |
Synchrotron site | SRS |
Beamline | PX9.6 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-11-04 |
Detector | ADSC QUANTUM 4 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.256, 40.832, 72.697 |
Unit cell angles | 90.00, 104.49, 90.00 |
Refinement procedure
Resolution | 22.990 - 1.890 |
R-factor | 0.211 |
Rwork | 0.211 |
R-free | 0.24800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.400 |
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] | 40.930 | 1.950 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.050 | 0.120 |
Number of reflections | 19429 | |
<I/σ(I)> | 18.8 | 7.7 |
Completeness [%] | 96.9 | 99.3 |
Redundancy | 1.4 | 1.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 277 | 100 MM TRIS-HCL, 1 MM ZNSO4, 2.5 M AMMONIUM SULFATE; 30 MM 2-MERCAPTOETHANOL, 0.5 MM 2-METHOXYESTRADIOL 3-O-SULFAMATE, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K |