6RMY
Human Carbonic anhydrase II mutant T199V bound by 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-15 |
| Detector | DECTRIS PILATUS3 R 200K-A |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.190, 41.290, 71.970 |
| Unit cell angles | 90.00, 104.22, 90.00 |
Refinement procedure
| Resolution | 39.800 - 1.500 |
| R-factor | 0.1684 |
| Rwork | 0.165 |
| R-free | 0.20490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ht0 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.979 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.290 | 41.290 | 1.580 |
| High resolution limit [Å] | 1.498 | 4.740 | 1.500 |
| Rmerge | 0.023 | 0.160 | |
| Rmeas | 0.034 | 0.028 | 0.244 |
| Rpim | 0.014 | 0.011 | 0.168 |
| Total number of observations | 138275 | 7547 | 3560 |
| Number of reflections | 35853 | 1298 | 2743 |
| <I/σ(I)> | 24.8 | 58.3 | 3.1 |
| Completeness [%] | 92.1 | 99.2 | 49.1 |
| Redundancy | 3.9 | 5.8 | 1.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer was 0.1M sodium BICINE (pH 9) and 2M sodium malonate (pH 7). |
