3MHC
Crystal structure of human cabonic anhydrase II in adduct with an adamantyl analogue of acetazolamide in a novel hydrophobic binding pocket
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH2R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-02-02 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.514 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.235, 41.351, 71.898 |
Unit cell angles | 90.00, 104.24, 90.00 |
Refinement procedure
Resolution | 23.800 - 1.698 |
R-factor | 0.168 |
Rwork | 0.166 |
R-free | 0.21170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.118 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASES |
Refinement software | PHENIX ((phenix.refine: 1.6.1_330)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.800 | 1.760 |
High resolution limit [Å] | 1.698 | 1.698 |
Rmerge | 0.080 | 0.540 |
Number of reflections | 24370 | |
<I/σ(I)> | 11.2 | |
Completeness [%] | 90.8 | 92.8 |
Redundancy | 3 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 1.6 Sodium citrate, 50mM Tris pH 8.0, VAPOR DIFFUSION, HANGING DROP |