7YJT

Crystal structure of MCR-1-S treated by aurothioglucose

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	47.230, 84.614, 81.901
Unit cell angles	90.00, 98.60, 90.00

Refinement procedure

Resolution	43.360 - 2.100
R-factor	0.1959
Rwork	0.193
R-free	0.25420
Structure solution method	SAD
Data reduction software	autoPROC
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]	80.980	9.980	1.970
High resolution limit [Å]	1.870	5.910	1.870
Rmerge	0.124	0.053	0.951
Rmeas	0.136	0.058	0.990
Rpim	0.055	0.023	0.397
Total number of observations	338709
Number of reflections	52617	1716	7665
<I/σ(I)>	15.2
Completeness [%]	99.8	99.6	99.7
Redundancy	6.4	6.3	6.6
CC(1/2)	0.992	0.997	0.901

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 aurothioglucose