6LI5

Crystal structure of apo-MCR-1-S

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	2018-12-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	47.162, 84.045, 81.416
Unit cell angles	90.00, 98.51, 90.00

Refinement procedure

Resolution	40.783 - 1.820
R-factor	0.2023
Rwork	0.200
R-free	0.24270
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]	42.020	10.000	1.920
High resolution limit [Å]	1.820	5.750	1.820
Rmerge	0.030	0.026	0.492
Rmeas	0.035	0.030	0.566
Rpim	0.018	0.015	0.277
Total number of observations	197944
Number of reflections	51159	1609	6788
<I/σ(I)>	19.2
Completeness [%]	91.0	87.6	83.1
Redundancy	3.9	3.7	4
CC(1/2)	0.999	0.997	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100mM KSCN, 32% PEG 3350, 100mM Tris-HON3, 10mM EDTA, PH 8.0