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 | 2021-07-14 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 78.243, 78.243, 126.812 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 67.761 - 1.590 |
Rwork | 0.161 |
R-free | 0.20230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6zbp |
RMSD bond length | 0.005 |
RMSD bond angle | 1.306 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.761 | 1.620 |
High resolution limit [Å] | 1.590 | 1.590 |
Rmerge | 0.046 | 4.156 |
Number of reflections | 61104 | 3027 |
<I/σ(I)> | 24.9 | 0.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 18.8 | 20.2 |
CC(1/2) | 0.999 | 0.361 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M Ammonium nitrate, 20 % Peg 3350 |