7WAA

Crystal structure of MCR-1-S treated by AgNO3

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	2018-08-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	47.200, 84.420, 81.760
Unit cell angles	90.00, 98.67, 90.00

Refinement procedure

Resolution	42.210 - 1.580
R-factor	0.1941
Rwork	0.193
R-free	0.21250
Structure solution method	SAD
Data reduction software	HKL-2000
Data scaling software	Aimless (0.6.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3219)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.210	42.210	1.620
High resolution limit [Å]	1.580	7.070	1.580
Rmerge	0.063	0.068	0.779
Rmeas	0.068	0.076	0.844
Rpim	0.026	0.033	0.319
Total number of observations	580725	6294	43940
Number of reflections	85652	1003	6360
<I/σ(I)>	13.8	25.1	2.3
Completeness [%]	98.8	98.3	99.4
Redundancy	6.8	6.3	6.9
CC(1/2)	0.997	0.975	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100mM Tris-HNO3, 32% PEG 3350, 25% Glycerol, pH 7.5, 1mM AgNO3, in the prevention of light