5TI0
Crystal Structure of 2-Hydroxycyclohepta-2,4,6-triene-1-thione bound to human carbonic anhydrase 2 L198G
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-08-18 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.5478 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.123, 41.136, 71.865 |
| Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.420 |
| R-factor | 0.16432 |
| Rwork | 0.163 |
| R-free | 0.19574 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.325 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.590 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.049 | 0.582 |
| Number of reflections | 46899 | |
| <I/σ(I)> | 14.18 | |
| Completeness [%] | 99.8 | 94.5 |
| Redundancy | 6.32 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | Ammonium Sulfate, Tris, pH 8.0 VAPOR DIFFUSION, temperature 291K |
