7A6V
Human Carbonic Anhydrase II in complex with 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER D8 QUEST |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-26 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.180, 41.210, 72.120 |
| Unit cell angles | 90.00, 104.41, 90.00 |
Refinement procedure
| Resolution | 40.890 - 2.000 |
| R-factor | 0.2114 |
| Rwork | 0.209 |
| R-free | 0.25810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.561 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 3.000 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmeas | 0.205 | 0.485 |
| Number of reflections | 16419 | 11479 |
| <I/σ(I)> | 8.1 | 3.6 |
| Completeness [%] | 99.6 | |
| Redundancy | 4.19 | |
| CC(1/2) | 0.989 | 0.895 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 295 | 1,5-1,8 M sodium citrate |
