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 | 2019-11-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.911 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 79.068, 79.068, 137.070 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 68.540 - 1.450 |
Rwork | 0.208 |
R-free | 0.24230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dai |
RMSD bond length | 0.015 |
RMSD bond angle | 2.092 |
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] | 68.540 | 68.540 | 1.470 |
High resolution limit [Å] | 1.450 | 7.940 | 1.450 |
Rmerge | 0.058 | 0.029 | 5.476 |
Rmeas | 0.059 | 0.030 | 5.652 |
Rpim | 0.013 | 0.007 | 1.390 |
Number of reflections | 45657 | 370 | 2212 |
<I/σ(I)> | 31.7 | ||
Completeness [%] | 100.0 | ||
Redundancy | 38 | 30.1 | 31.3 |
CC(1/2) | 0.999 | 0.999 | 0.364 |
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 |