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 |