Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-03-03 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | .9126 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.699, 74.450, 68.192 |
Unit cell angles | 90.00, 102.81, 90.00 |
Refinement procedure
Resolution | 51.440 - 1.140 |
R-factor | 0.15743 |
Rwork | 0.157 |
R-free | 0.17240 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.596 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.440 | 1.268 |
High resolution limit [Å] | 1.140 | 1.165 |
Rmeas | 0.054 | 0.607 |
Number of reflections | 127494 | 6375 |
<I/σ(I)> | 10.1 | |
Completeness [%] | 93.8 | 65.4 |
Redundancy | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M KSCN 25% PEG 3350 |