Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-X |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-20 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.54178 |
Spacegroup name | H 3 2 |
Unit cell lengths | 93.853, 93.853, 121.021 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.540 - 1.900 |
R-factor | 0.18112 |
Rwork | 0.179 |
R-free | 0.22523 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.011 |
RMSD bond angle | 1.520 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.470 | 1.985 |
High resolution limit [Å] | 1.896 | 1.896 |
Rmeas | 0.180 | 1.600 |
Number of reflections | 15176 | 691 |
<I/σ(I)> | 11.9 | 1.4 |
Completeness [%] | 96.3 | 72.7 |
Redundancy | 9.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 30% PEG 3350 0.1M pH=9 NaH2PO4/Na2HPO4 |