9NI0

L54A 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 BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-01-31
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	38.597, 58.812, 71.276
Unit cell angles	90.00, 102.39, 90.00

Refinement procedure

Resolution	37.700 - 1.510
R-factor	0.2
Rwork	0.198
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.318
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.700	1.530
High resolution limit [Å]	1.510	1.510
Rmerge	0.098	1.401
Rmeas	0.106	1.534
Rpim	0.040	0.610
Total number of observations	337513	13467
Number of reflections	48391	2267
<I/σ(I)>	9.2	1.1
Completeness [%]	98.6
Redundancy	7	5.9
CC(1/2)	0.998	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	PEG 6000, calcium chloride, Tris