9PXD

M20A Mutant of E. coli Dihydrofolate Reductase Complexed with Folate and Nicotinamide Adenine Dinucleotide Phosphate (oxidized form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	33.950, 44.520, 98.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.970 - 1.070
R-factor	0.1674
Rwork	0.166
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.134
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.950	32.970	1.100
High resolution limit [Å]	1.070	4.790	1.070
Rmerge	0.048	0.031	1.529
Rmeas	0.050	0.033	1.661
Number of reflections	57807	853	1480
<I/σ(I)>	20.08
Completeness [%]	86.9
Redundancy	10.7
CC(1/2)	0.999	0.999	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	PEG 400, Manganese chloride, Imidazole