9PXC

Y100F Mutant of E. coli Dihydrofolate Reductase Complexed with NADP+ (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 2
Unit cell lengths	34.326, 57.425, 73.992
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.000 - 2.370
R-factor	0.2087
Rwork	0.206
R-free	0.26220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.733
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]	37.000	2.460
High resolution limit [Å]	2.370	2.370
Rmerge	0.227	1.925
Rmeas	0.239	2.032
Rpim	0.075	0.640
Total number of observations	63920	6361
Number of reflections	6365	648
<I/σ(I)>	7.5	1.4
Completeness [%]	99.7
Redundancy	10	9.8
CC(1/2)	0.994	0.426

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	PEG 6000, calcium chloride, Tris