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 | 2019-07-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.976 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 79.539, 79.539, 138.471 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 61.670 - 1.530 |
Rwork | 0.191 |
R-free | 0.21560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dai |
RMSD bond length | 0.014 |
RMSD bond angle | 1.836 |
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] | 61.670 | 61.670 | 1.560 |
High resolution limit [Å] | 1.530 | 8.380 | 1.530 |
Rmerge | 0.145 | 0.062 | 9.936 |
Rmeas | 0.152 | 0.065 | 10.474 |
Rpim | 0.044 | 0.019 | 3.300 |
Number of reflections | 39838 | 326 | 1909 |
<I/σ(I)> | 11.6 | ||
Completeness [%] | 100.0 | ||
Redundancy | 21.6 | 17 | 19.1 |
CC(1/2) | 0.998 | 0.997 | 0.330 |
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 |