8UY2

Methylenetetrahydrofolate reductase from Chaetomium thermophilum DSM 1495, AdoMet-bound, Inhibited (T) 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	2022-03-31
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.1271
Spacegroup name	P 2 21 21
Unit cell lengths	130.656, 149.948, 171.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.974 - 2.830
Rwork	0.187
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.633
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.087	74.970	2.890
High resolution limit [Å]	2.830	14.430	2.830
Rmerge	0.126	0.076	1.171
Rmeas	0.149	0.091	1.383
Rpim	0.077	0.048	0.724
Number of reflections	80491	705	4556
<I/σ(I)>	10.1
Completeness [%]	99.8
Redundancy	6.9	5.5	7.2
CC(1/2)	0.987	0.972	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293.15	1-1 protein to reservoir solution, Protein: 50 mg/mL, 50 mM potassium phosphate buffer (KPB), pH 7.4, containing 500 uM AoMet and 250 uM FAD Reservoir Solution: 0.1 M sodium acetate, pH 4.8, 0.2 M ammonium sulfate, 6% polyethylene glycol monomethyl ether 2,000