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