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 | 2019-02-11 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | .9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.861, 74.205, 68.539 |
Unit cell angles | 90.00, 102.63, 90.00 |
Refinement procedure
Resolution | 51.640 - 1.800 |
R-factor | 0.17539 |
Rwork | 0.173 |
R-free | 0.22020 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.440 |
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] | 51.640 | 1.729 |
High resolution limit [Å] | 1.537 | 1.537 |
Rmeas | 0.112 | 0.751 |
Number of reflections | 44614 | 2231 |
<I/σ(I)> | 8.8 | |
Completeness [%] | 90.7 | |
Redundancy | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M KSCN 25% PEG 3350 |