6ROF
Human Carbonic anhydrase II mutant T199V bound by 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]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 | 2019-03-14 |
| Detector | DECTRIS PILATUS3 R 200K-A |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.350, 41.460, 71.950 |
| Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
| Resolution | 21.160 - 1.500 |
| R-factor | 0.1581 |
| Rwork | 0.155 |
| R-free | 0.19160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ht0 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.977 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.544 | 30.544 | 1.580 |
| High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
| Rmerge | 0.018 | 0.090 | |
| Rmeas | 0.026 | 0.022 | 0.117 |
| Rpim | 0.012 | 0.009 | 0.077 |
| Total number of observations | 118238 | 7560 | 9844 |
| Number of reflections | 38381 | 1293 | 5256 |
| <I/σ(I)> | 29.6 | 75.1 | 7.4 |
| Completeness [%] | 98.5 | 99.1 | 93.7 |
| Redundancy | 3.1 | 5.8 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate |
