6LI6

Crystal structure of MCR-1-S treated by Au(PEt3)Cl

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2019-05-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	46.820, 84.750, 81.600
Unit cell angles	90.00, 98.17, 90.00

Refinement procedure

Resolution	46.345 - 1.680
R-factor	0.1805
Rwork	0.179
R-free	0.21010
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]	46.350	10.000	1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.060	0.032	0.804
Rmeas	0.065	0.034	0.870
Rpim	0.025	0.013	0.330
Number of reflections	71454	843	5259
<I/σ(I)>	16.4
Completeness [%]	99.5	99.4	99.3
Redundancy	6.7	6.2	6.8
CC(1/2)	0.999	0.999	0.814

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, 2mM Au(PEt3)Cl