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 | 2019-06-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.915 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 79.160, 79.160, 136.456 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 68.550 - 1.930 |
Rwork | 0.197 |
R-free | 0.24530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dai |
RMSD bond length | 0.012 |
RMSD bond angle | 1.787 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 68.550 | 68.550 | 1.980 |
High resolution limit [Å] | 1.930 | 9.050 | 1.930 |
Rmerge | 0.142 | 0.066 | 2.784 |
Rmeas | 0.149 | 0.069 | 2.945 |
Rpim | 0.045 | 0.020 | 0.955 |
Number of reflections | 19756 | 261 | 1295 |
<I/σ(I)> | 13 | ||
Completeness [%] | 100.0 | ||
Redundancy | 19.7 | 16.1 | 17.6 |
CC(1/2) | 0.999 | 0.999 | 0.660 |
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 |