9ZHM

M20E Mutant of E. coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (oxidized form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-11-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	34.129, 44.839, 98.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.050 - 1.070
R-factor	0.136
Rwork	0.135
R-free	0.15800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.470
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.250	1.120
High resolution limit [Å]	1.070	1.070
Rmerge	0.075	0.571
Rmeas	0.079	0.665
Rpim	0.024	0.335
Total number of observations	554086	9828
Number of reflections	57527	2691
<I/σ(I)>	13.9	1.9
Completeness [%]	84.6
Redundancy	9.6	3.7
CC(1/2)	0.998	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	PEG 6000, Manganese Chloride, imidazole