3OYQ
Structure of Human Carbonic Anhydrase II complexed with 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-08-21 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.266, 41.351, 71.963 |
| Unit cell angles | 90.00, 104.19, 90.00 |
Refinement procedure
| Resolution | 23.256 - 1.470 |
| R-factor | 0.1668 |
| Rwork | 0.166 |
| R-free | 0.18190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.442 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.6.3_467) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.520 |
| High resolution limit [Å] | 1.470 | 3.170 | 1.470 |
| Rmerge | 0.055 | 0.053 | 0.173 |
| Number of reflections | 40285 | ||
| <I/σ(I)> | 42.4 | ||
| Completeness [%] | 97.6 | 99.4 | 93.6 |
| Redundancy | 5 | 5.2 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.6M Sodium Citrate, 50mM Tris-Cl, detergent (Tween 20), pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
