7NP8

Crystal structure of the Coenzyme F420-dependent sulfite reductase from Methanocaldococcus jannaschii at 2.3-A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	C 2 2 21
Unit cell lengths	167.258, 172.202, 195.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.820 - 2.300
R-factor	0.1829
Rwork	0.182
R-free	0.20470
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.384
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	CRANK2 (2.0.227)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.823	2.410
High resolution limit [Å]	2.299	2.300
Rmerge	0.251	1.623
Rmeas	0.261	1.688
Rpim	0.070	0.459
Number of reflections	104064	5203
<I/σ(I)>	8.3	1.6
Completeness [%]	96.0	94.8
Redundancy	13.9	13.2
CC(1/2)	0.995	0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293.15	Purified Fsr from Methanocaldococcus jannaschii was crystallized anaerobically under yellow light at a concentration of 6.1 mg ml-1 in 25 mM Tris/HCl pH 7.6, 10% v/v glycerol and 2 mM dithiothreitol. 0.5 ul protein sample was mixed with 0.5 ul reservoir of crystallization solution containing 45% v/v 2-Methyl-2,4-pentandiol, 100 mM Bis-Tris pH 5.5 and 200 mM Calcium chloride. Crystals appeared after a few days.