3N3J
Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-04-29 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.293, 41.433, 71.820 |
| Unit cell angles | 90.00, 104.18, 90.00 |
Refinement procedure
| Resolution | 19.856 - 1.500 |
| R-factor | 0.154 |
| Rwork | 0.153 |
| R-free | 0.17400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ili |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.282 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX (1.6.1_403) |
| Refinement software | PHENIX (dev_403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.900 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.090 | |
| Number of reflections | 36469 | |
| <I/σ(I)> | 40.7 | 3.3 |
| Completeness [%] | 93.8 | 97.3 |
| Redundancy | 2.3 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 0.05 M tris-HCl, 1.3 M sodium citrate, 5 uL + 5 uL droplet, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
