7NPA

Crystal structure of the Coenzyme F420-dependent sulfite reductase from Methanothermococcus thermolithotrophicus at 1.55-A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-24
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00004
Spacegroup name	P 1
Unit cell lengths	113.148, 124.157, 241.062
Unit cell angles	102.28, 95.71, 90.25

Refinement procedure

Resolution	77.290 - 1.550
R-factor	0.1594
Rwork	0.159
R-free	0.17110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7np8
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	121.276	1.689
High resolution limit [Å]	1.550	1.550
Rmerge	0.183	1.623
Rmeas	0.198	1.755
Rpim	0.075	0.664
Number of reflections	1396397	69018
<I/σ(I)>	8.7	1.5
Completeness [%]	94.5	70.9
Redundancy	7	6.9
CC(1/2)	0.996	0.439

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293.15	Fsr from Methanothermococcus thermolithotrophicus was crystallized anaerobically under yellow light at a concentration of 11 mg ml-1 in 25 mM Tris/HCl pH 7.6, 10% v/v glycerol, 2 mM dithiothreitol, 0.5 mM FAD and 0.0155 mM F420H2. 0.6 ul of sample was mixed with 0.6 ul reservoir solution. The reservoir solution contained 0.2 M Lithium sulfate, 0.1 M Bis-Tris, pH 5.5 and 25 % w/v Polyethylene glycol 3350. Crystals appeared after few days.