5SCV

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-889

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	Rotating Copper Anode
Source details	FRE+ Superbright
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-16
Detector	Saturn 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	30.260, 67.420, 75.250
Unit cell angles	90.00, 96.42, 90.00

Refinement procedure

Resolution	37.389 - 1.550
R-factor	0.1617
Rwork	0.160
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.012
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2196)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.054	0.029	0.544
Rmeas	0.057	0.030	0.630
Total number of observations	410403
Number of reflections	42503	520	2815
<I/σ(I)>	27.81	103.07	2.46
Completeness [%]	97.3	99.2	85.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG1 F3 (267577f3): 20%PEG3350, 200mM Ammonium citrate dibasic pH5.0, 3.5mM EBSI5603, protein concentration 40.69mg/mL, cryo 20% EG, puck iri2-1