6SWM
selenol bound carbonic anhydrase I
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER IMUS MICROFOCUS |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-01 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.789, 69.586, 119.191 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.660 - 2.770 |
| R-factor | 0.2751 |
| Rwork | 0.272 |
| R-free | 0.32950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3lxe |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.230 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.660 | 2.910 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmeas | 0.250 | |
| Number of reflections | 13857 | 2172 |
| <I/σ(I)> | 6.19 | |
| Completeness [%] | 97.1 | |
| Redundancy | 4.2 | |
| CC(1/2) | 0.977 | 0.336 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 296 | 28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0 |
