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 |
