7SD1

Crystal structure of SHOC2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2020-01-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979460
Spacegroup name	I 2 2 2
Unit cell lengths	168.630, 201.830, 233.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.130 - 3.190
R-factor	0.2094
Rwork	0.208
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u06
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1-4122_final)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.130	3.390
High resolution limit [Å]	3.190	3.192
Rmerge	0.176	3.370
Rmeas	0.192
Rpim	0.073
Number of reflections	444449	10510
<I/σ(I)>	8.95	0.51
Completeness [%]	97.8
Redundancy	6.7
CC(1/2)	0.999	0.294

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	289	100 mM Tris 8.5, 200 mM MgCl2, 14% (w/v) PEG 4000