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 | 2019-10-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.898 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 79.257, 79.257, 137.706 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 68.733 - 2.520 |
Rwork | 0.203 |
R-free | 0.23990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dai |
RMSD bond length | 0.008 |
RMSD bond angle | 1.677 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 68.850 | 68.850 | 2.620 |
High resolution limit [Å] | 2.520 | 9.090 | 2.520 |
Rmerge | 0.700 | 0.108 | |
Rmeas | 0.717 | 0.112 | 11.298 |
Rpim | 0.156 | 0.026 | 2.444 |
Number of reflections | 9241 | 263 | 1014 |
<I/σ(I)> | 10.7 | ||
Completeness [%] | 100.0 | ||
Redundancy | 37.8 | 28.1 | 38.8 |
CC(1/2) | 0.959 | 0.949 | 0.463 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1M BisTris pH 6-7, 1.7-2.1M Ammonium sulphate |