Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-01-24 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | .9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.762, 74.975, 68.373 |
Unit cell angles | 90.00, 102.82, 90.00 |
Refinement procedure
Resolution | 66.670 - 1.630 |
R-factor | 0.16034 |
Rwork | 0.159 |
R-free | 0.19461 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.482 |
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] | 66.670 | 1.659 |
High resolution limit [Å] | 1.482 | 1.482 |
Rmeas | 0.072 | 0.855 |
Number of reflections | 55173 | 2759 |
<I/σ(I)> | 12.4 | |
Completeness [%] | 91.8 | |
Redundancy | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M KSCN 25% PEG 3350 |