5THN
Crystal Structure of 2-Hydroxycyclohepta-2,4,6-triene-1-thione bound to human carbonic anhydrase 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-08-17 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.5478 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.982, 41.108, 71.670 |
| Unit cell angles | 90.00, 104.23, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.330 |
| R-factor | 0.17717 |
| Rwork | 0.176 |
| R-free | 0.20602 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.457 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.470 | 1.330 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.022 | 0.343 |
| Number of reflections | 56931 | |
| <I/σ(I)> | 44.29 | |
| Completeness [%] | 96.8 | 54.5 |
| Redundancy | 6.43 | 1.16 |
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 |
