5SCS

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-781

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	FR-E+ Superbright
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-12
Detector	Saturn 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	30.140, 66.000, 78.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.005 - 1.550
R-factor	0.211
Rwork	0.208
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.068
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2219)

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	0.058	0.039	0.388
Rmeas	0.060	0.040	0.427
Total number of observations	318414
Number of reflections	22688	316	1567
<I/σ(I)>	26.66	73.47	3.81
Completeness [%]	97.2	99.7	91.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG1 D4: 20% PEG3350, 200mM Sodium Thiocyanate pH6.9