8UY1

Methylenetetrahydrofolate reductase from Chaetomium thermophilum DSM 1495, Active (R) State

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.1271
Spacegroup name	P 21 21 21
Unit cell lengths	117.972, 151.380, 188.048
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.040 - 3.490
R-factor	0.21759
Rwork	0.216
R-free	0.25564
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.839
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MrBUMP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.040	3.530
High resolution limit [Å]	3.410	3.410
Rmerge	0.164	2.805
Rmeas	0.177	3.024
Rpim	0.067	1.122
Total number of observations		32082
Number of reflections	46407	4499
<I/σ(I)>	7.7	0.9
Completeness [%]	99.5
Redundancy	6.9	7.1
CC(1/2)	0.996	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	1-1 ratio protein to reservoir solution Protein: 25 mM Tris, pH 7.4, 50 mM potassium chloride, 500 uM FAD, and 1 mM TCEP Reservoir Solution: 0.1 M HEPES, pH 7.5, 0.1 mM potassium chloride, 20 mM magnesium chloride, 22% poly(acrylic acid sodium salt) 5,100