3OKV
Human Carbonic Anhydrase II A65S, N67Q (CA IX mimic) bound with 2-Ethylestrone 3-O-sulfamate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-06-08 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.263, 41.297, 72.397 |
| Unit cell angles | 90.00, 104.32, 90.00 |
Refinement procedure
| Resolution | 28.704 - 1.450 |
| R-factor | 0.1323 |
| Rwork | 0.132 |
| R-free | 0.14700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ili |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.383 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX (1.6.3_467) |
| Refinement software | PHENIX (1.6.3_467) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.500 |
| High resolution limit [Å] | 1.450 | 3.120 | 1.450 |
| Rmerge | 0.046 | 0.181 | |
| Number of reflections | 40167 | ||
| <I/σ(I)> | 28.5 | 30.8 | 7.97 |
| Completeness [%] | 94.0 | 96.6 | 76.9 |
| Redundancy | 5.8 | 5.7 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 1.4 M Sodium citrate, 100mM Tris, 7.5 mM 2-Ethylestrone 3-O-sulfamate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
