3MMF
Crystal structure of human carbonic anhydrase II in complex with a 1,3,5-triazine-substituted 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 | 2010-03-11 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.336, 41.242, 72.050 |
| Unit cell angles | 90.00, 104.31, 90.00 |
Refinement procedure
| Resolution | 23.836 - 1.500 |
| R-factor | 0.16 |
| Rwork | 0.159 |
| R-free | 0.18200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ili |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.382 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX (1.6.1_348) |
| Refinement software | PHENIX (1.6.1_348) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.500 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.064 | 0.341 |
| Number of reflections | 38542 | |
| <I/σ(I)> | 15.8 | 3.4 |
| Completeness [%] | 99.2 | 97.1 |
| Redundancy | 3.6 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.3M sodium citrate, 100Mm tris-hkl., pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
