6CXM

Crystal structure of a dihydrofolate reductase from Mycobacterium smegmatis in complex with 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	2018-03-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	63.250, 40.300, 67.220
Unit cell angles	90.00, 93.86, 90.00

Refinement procedure

Resolution	33.965 - 2.650
R-factor	0.2028
Rwork	0.197
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1df7
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.965	33.965	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.097	0.049	0.553
Rmeas	0.119	0.061	0.670
Number of reflections	9854	123	742
<I/σ(I)>	9.33	20.77	2.53
Completeness [%]	97.5	89.8	99.7
Redundancy	2.995	2.683	3.132
CC(1/2)	0.993	0.995	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	289	MysmA.01062.a.B1.PS38260 at 8.81 mg/mL with 3 mM NADP and 3 mM P218 against MCSG1 screen condition G6 0.1 M sodium acetate pH 4.5, 25% PEG 3350 supplemented with 15% ethylene glycol as cryo-protectant, crystal tracking ID 292198g6, unique puck ID vsf3-2