Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-12 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | .97625 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.768, 73.746, 68.406 |
Unit cell angles | 90.00, 102.48, 90.00 |
Refinement procedure
Resolution | 49.550 - 2.279 |
R-factor | 0.17998 |
Rwork | 0.176 |
R-free | 0.26354 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.673 |
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] | 49.550 | 2.430 |
High resolution limit [Å] | 2.279 | 2.279 |
Rmeas | 0.096 | 0.287 |
Number of reflections | 23525 | 3679 |
<I/σ(I)> | 6.4 | |
Completeness [%] | 84.9 | |
Redundancy | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M KSCN 24% PEG 3350 |