5SCW

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-916

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	Rotating Copper Anode
Source details	FRE+ Superbright
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-15
Detector	Saturn 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	29.980, 67.470, 78.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.480 - 1.750
R-factor	0.1694
Rwork	0.165
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.100
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		1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.059	0.029	0.691
Rmeas	0.063	0.031	0.923
Total number of observations	156429
Number of reflections	20378	294	720
<I/σ(I)>	19.04	62.42	0.88
Completeness [%]	93.3	99.3	45.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	JCSG+ C2 (267551c2): 20%PEG6000, 100mM Citrate pH4.0, 1000mM Lithium chloride, 3.5mM EBSI5673, protein concentration 40.69mg/mL, cryo 20% EG, puck ros7-5