6RQW
X-ray crystal structure of perdeuterated (D) small monoclinic unit cell CA IX SV.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-15 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.390, 65.090, 46.600 |
| Unit cell angles | 90.00, 114.71, 90.00 |
Refinement procedure
| Resolution | 40.326 - 1.488 |
| R-factor | 0.174 |
| Rwork | 0.172 |
| R-free | 0.20330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5dvx |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.344 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.326 | 1.510 |
| High resolution limit [Å] | 1.488 | 1.490 |
| Rmerge | 0.060 | 0.781 |
| Number of reflections | 39461 | 1948 |
| <I/σ(I)> | 14.3 | 2.2 |
| Completeness [%] | 99.9 | 99.3 |
| Redundancy | 6.7 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 30% (w/v) PEG 4000, 0.2 M ammonium formate, 0.1 M Tris-HCl pH 8.5 |
