5SCU

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-888

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	FR-E+ Superbright
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-22
Detector	Saturn 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	30.260, 66.020, 77.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.553 - 1.650
R-factor	0.1634
Rwork	0.162
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.997
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		1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.080	0.032	0.504
Rmeas	0.083	0.033	0.571
Total number of observations	242767
Number of reflections	19253	261	1261
<I/σ(I)>	25.66	83.64	2.59
Completeness [%]	98.8	98.9	88.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG2 B7: 100mM Bis-Tris Propane:HCl pH7.0, 2.8M Sodium Acetate pH7.0