Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-06-22 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.873 |
Spacegroup name | I 21 3 |
Unit cell lengths | 78.562, 78.562, 78.562 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.312 - 1.203 |
Rwork | 0.151 |
R-free | 0.16450 |
Structure solution method | SAD |
RMSD bond length | 0.021 |
RMSD bond angle | 2.362 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | SHELXCD |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.500 | 1.270 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.106 | 2.480 |
Rmeas | 0.107 | 10.700 |
Number of reflections | 48641 | 7680 |
<I/σ(I)> | 21.96 | 1.05 |
Completeness [%] | 99.4 | 96.5 |
Redundancy | 46.65 | 32.3 |
CC(1/2) | 1.000 | 0.548 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.4 M NAPO4/NA2HPO4 PH 10.4, 0.001 M EDTA,30%ETHYLENE GLYCOL |