7TJ3

Crystal structure of a dihydrofolate reductase folA from Stenotrophomonas maltophilia bound to NADP and p218

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-12-09
Detector	RAYONIX MX300HE
Wavelength(s)	0.97872
Spacegroup name	I 41 2 2
Unit cell lengths	101.990, 101.990, 87.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.060 - 1.550
R-factor	0.1655
Rwork	0.165
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rzo
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.20-4438)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.060	36.060	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.054	0.045	0.602
Rmeas	0.057	0.049	0.633
Total number of observations	354215
Number of reflections	33598	434	2466
<I/σ(I)>	24.06	47.62	3.8
Completeness [%]	100.0	98.2	100
Redundancy	10.543	8.848	10.257
CC(1/2)	0.999	0.996	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	StmaA.01062.a.B1.PW38724 at 19 mg/mL with 4 mM NADP and 4 mM p218 against MCSG1 screen condition B5, 0.2 M MgCl2, 0.1 M Tris pH 8.5, 25 % PEG 3350 supplemented with 20% ethylene glycol as cryo-protectant, crystal tracking ID 323617b5, unique puck ID wrq8-4