Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-10-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 71.264, 79.066, 84.836 |
Unit cell angles | 90.00, 91.37, 90.00 |
Refinement procedure
Resolution | 71.240 - 2.728 |
R-factor | 0.2338 |
Rwork | 0.233 |
R-free | 0.25430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.910 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.8) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 71.244 | 71.244 | 2.966 |
High resolution limit [Å] | 2.728 | 8.334 | 2.728 |
Rmerge | 0.042 | 0.019 | 0.573 |
Rmeas | 0.058 | 0.026 | 0.808 |
Rpim | 0.041 | 0.019 | 0.570 |
Number of reflections | 18360 | 918 | 919 |
<I/σ(I)> | 10.5 | 26.3 | 1.3 |
Completeness [%] | 72.6 | 97.9 | 16.5 |
Redundancy | 3.3 | 3.1 | 3.3 |
CC(1/2) | 0.999 | 0.999 | 0.629 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 12 % PEG8000, pH 5.5 |