9PWK

P21A 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	2025-07-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	34.063, 55.121, 81.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.750 - 1.510
R-factor	0.1972
Rwork	0.196
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.922
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]	34.060	1.530
High resolution limit [Å]	1.510	1.510
Rmerge	0.449	7.405
Rmeas	0.469	7.718
Rpim	0.131	2.149
Total number of observations	316915	14301
Number of reflections	24773	1199
<I/σ(I)>	8.4	1.9
Completeness [%]	99.6
Redundancy	12.8	11.9
CC(1/2)	0.969	0.725

Crystallization Conditions

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