8AR9
Crystal to structure pipeline for ambient temperature, in situ crystallography at beamline VMXi
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE VMXi |
Synchrotron site | Diamond |
Beamline | VMXi |
Temperature [K] | 291 |
Detector technology | PIXEL |
Collection date | 2021-05-14 |
Detector | DECTRIS EIGER2 X 4M |
Wavelength(s) | 0.7749 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 99.986, 54.822, 44.299 |
Unit cell angles | 90.00, 119.52, 90.00 |
Refinement procedure
Resolution | 46.380 - 2.360 |
R-factor | 0.207 |
Rwork | 0.204 |
R-free | 0.25790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4acj |
RMSD bond length | 0.002 |
RMSD bond angle | 0.575 |
Data reduction software | xia2.multiplex |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.390 | 2.400 |
High resolution limit [Å] | 2.360 | 2.360 |
Rmerge | 0.483 | 2.335 |
Rpim | 0.130 | 0.654 |
Number of reflections | 33925 | 420 |
<I/σ(I)> | 5.7 | |
Completeness [%] | 92.5 | |
Redundancy | 13.9 | |
CC(1/2) | 0.949 | 0.261 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M di ammonium hydrogen citrate, 20% w/v PEG 3350 |