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 | 2019-07-08 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 36.032, 61.745, 50.197 |
Unit cell angles | 90.00, 95.20, 90.00 |
Refinement procedure
Resolution | 35.909 - 1.300 |
Rwork | 0.131 |
R-free | 0.15250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | D_1292116023 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.803 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.909 | 1.320 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.041 | 0.227 |
Rmeas | 0.045 | 0.277 |
Rpim | 0.017 | 0.155 |
Number of reflections | 52232 | 1891 |
<I/σ(I)> | 20.3 | 3.5 |
Completeness [%] | 97.0 | |
Redundancy | 5.9 | |
CC(1/2) | 0.999 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 50 mM potassium thiocyanate, 20% (w/v) PEG2000MME |