7SUC

XFEL Serial Crystallography Reveals the Room Temperature Structure of Methyl-Coenzyme M Reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	300
Detector technology	CCD
Collection date	2020-07-11
Detector	RAYONIX MX340-HS
Wavelength(s)	1.3007
Spacegroup name	P 1 21 1
Unit cell lengths	83.082, 119.777, 123.210
Unit cell angles	90.00, 91.73, 90.00

Refinement procedure

Resolution	21.250 - 1.900
R-factor	0.1528
Rwork	0.152
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m1v
RMSD bond length	0.004
RMSD bond angle	0.817
Data reduction software	cctbx.xfel
Data scaling software	cxi.merge
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.250	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	189345	9505
<I/σ(I)>	3.356	0.696
Completeness [%]	99.9	99.82
Redundancy	41.43	9.89
CC(1/2)	0.979	0.379

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.55	300	18% PEG 400, 150mM Mg Acetate, 100mM HEPES (pH 7.5)