3ML2
Human carbonic anhydsase II in complex with an aryl sulfonamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-03-02 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.140, 41.200, 71.580 |
| Unit cell angles | 90.00, 104.13, 90.00 |
Refinement procedure
| Resolution | 23.138 - 1.800 |
| R-factor | 0.189 |
| Rwork | 0.187 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ili |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.696 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK (9.9.8.6 W9RSSI) |
| Phasing software | PHENIX (1.6.1_348) |
| Refinement software | PHENIX (1.6.1_348) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.500 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 19803 | |
| <I/σ(I)> | 10.6 | 3.2 |
| Completeness [%] | 88.6 | 89 |
| Redundancy | 3.3 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.3M sodium citrate, 100mm tris-hcl, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
