8PZ5
Structure of ThcOx, solved at wavelength 3.099 A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I23 |
Synchrotron site | Diamond |
Beamline | I23 |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2016-02-08 |
Detector | DECTRIS PILATUS 12M |
Wavelength(s) | 3.099 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 111.390, 111.390, 217.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 77.820 - 3.200 |
R-factor | 0.2096 |
Rwork | 0.207 |
R-free | 0.23550 |
Structure solution method | SAD |
RMSD bond length | 0.002 |
RMSD bond angle | 0.502 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | AutoSol |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.820 | 3.315 |
High resolution limit [Å] | 3.200 | 3.200 |
Number of reflections | 39731 | 1817 |
<I/σ(I)> | 29.98 | |
Completeness [%] | 91.6 | |
Redundancy | 25.8 | |
CC(1/2) | 0.999 | 0.722 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.75 | 293 | 1.0 M sodium citrate, 0.1 M CHES pH 7.75 |