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 | 2021-04-25 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 |
Unit cell lengths | 37.510, 66.407, 86.700 |
Unit cell angles | 83.71, 80.83, 90.00 |
Refinement procedure
Resolution | 49.550 - 1.750 |
Rwork | 0.184 |
R-free | 0.22640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zud |
RMSD bond length | 0.009 |
RMSD bond angle | 1.534 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.550 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.124 | 0.886 |
Rmeas | 0.148 | 1.048 |
Rpim | 0.110 | 0.555 |
Number of reflections | 80700 | 4427 |
<I/σ(I)> | 6.5 | 1.5 |
Completeness [%] | 97.4 | 96 |
Redundancy | 3.3 | 3.5 |
CC(1/2) | 0.992 | 0.523 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 150 mM DL-Malic acid pH 7.0, 20% polyethylene glycol 3350. |