6E4E

Crystal structure of dihydrofolate reductase from Staphylococcus aureus MW2 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	2018-05-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 61 2 2
Unit cell lengths	79.000, 79.000, 108.930
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.611 - 1.900
R-factor	0.1824
Rwork	0.180
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fgg
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.611	42.611	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.129	0.111	0.509
Rmeas	0.134	0.117	0.528
Number of reflections	16429	238	1174
<I/σ(I)>	14.44	22.15	5.28
Completeness [%]	100.0	98.8	100
Redundancy	14.158	10.718	14.48
CC(1/2)	0.992	0.981	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		287	StauA.01062.a.M1.PS02450 at 17.2 mg/mL with 2 mM NADP and 2 mM p218 against Morpheus screen condition A1 10% PEG 10,000, 20% PEG MME 550, 30 mM CaCl2, 30 mM MgCl2, 0.1 M MES-imidazole pH 6.5, crystal tracking ID 299715a1, unique puck ID wan7-6