6RMX
Human Carbonic anhydrase II mutant T199V bound by 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-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 | 42.260, 41.050, 71.770 |
| Unit cell angles | 90.00, 104.14, 90.00 |
Refinement procedure
| Resolution | 29.020 - 1.600 |
| R-factor | 0.1742 |
| Rwork | 0.170 |
| R-free | 0.21270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ht0 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.907 |
| 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] | 41.050 | 41.050 | 1.690 |
| High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
| Rmerge | 0.017 | 0.096 | |
| Rmeas | 0.028 | 0.022 | 0.262 |
| Rpim | 0.011 | 0.008 | 0.143 |
| Total number of observations | 145890 | 6818 | 11919 |
| Number of reflections | 31450 | 1053 | 4469 |
| <I/σ(I)> | 38.1 | 88.7 | 5.3 |
| Completeness [%] | 99.1 | 98.6 | 96.6 |
| Redundancy | 4.6 | 6.5 | 2.7 |
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 |
