7YJQ

Crystal structure of MCR-1-S treated by auranofin

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	47.020, 84.490, 81.930
Unit cell angles	90.00, 98.64, 90.00

Refinement procedure

Resolution	43.219 - 1.600
R-factor	0.1989
Rwork	0.198
R-free	0.22250
Structure solution method	SAD
Data reduction software	HKL-2000
Data scaling software	Aimless (0.7.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.220	9.220	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.053	0.033	1.160
Rmeas	0.057	0.037	0.925
Rpim	0.022	0.016	0.475
Total number of observations	560362
Number of reflections	83349	969	6133
<I/σ(I)>	17.1
Completeness [%]	99.9	98.4	100
Redundancy	6.7	5.8	6.9
CC(1/2)	0.999	0.992	0.746

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 Auranofin