7YJS

Crystal structure of MCR-1-S treated by sodium aurothiosulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2019-01-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	47.103, 84.737, 81.820
Unit cell angles	90.00, 98.48, 90.00

Refinement procedure

Resolution	58.520 - 2.500
R-factor	0.2274
Rwork	0.223
R-free	0.30970
Structure solution method	SAD
Data reduction software	HKL-2000
Data scaling software	Aimless (1.20.1_4487)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.930	9.300	2.310
High resolution limit [Å]	2.190	6.920	2.190
Rmerge	0.182	0.089	1.146
Rmeas	0.200	0.098	0.926
Rpim	0.082	0.039	0.518
Total number of observations	194193
Number of reflections	32874	1084	4781
<I/σ(I)>	10.9
Completeness [%]	99.8	99.9	99.6
Redundancy	5.9	6.1	5.8
CC(1/2)	0.985	0.991	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100mM Tris-HNO3, pH 8.0, 32% PEG 3350, 25% Glycerol, 5mM sodium aurothiosulfate