7YJR

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
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	47.108, 83.878, 81.713
Unit cell angles	90.00, 98.92, 90.00

Refinement procedure

Resolution	58.160 - 2.300
R-factor	0.1836
Rwork	0.181
R-free	0.22960
Structure solution method	SAD
Data reduction software	HKL-2000
Data scaling software	Aimless (0.7.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.720	9.900	2.090
High resolution limit [Å]	1.980	6.280	1.980
Rmerge	0.056	0.031	0.485
Rmeas	0.067	0.036	0.578
Rpim	0.036	0.019	0.310
Total number of observations	133992
Number of reflections	39355	1419	5563
<I/σ(I)>	10.9
Completeness [%]	90.6	99.4	87.8
Redundancy	3.4	3.5	3.3
CC(1/2)	0.998	0.998	0.936

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 aurothiomalate