5SCM

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	FR-E+ Superbright
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-15
Detector	Saturn 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	29.920, 68.550, 77.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.725 - 1.650
R-factor	0.1792
Rwork	0.178
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_1932)

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	0.067	0.050	0.326
Rmeas	0.069	0.051	0.386
Total number of observations	239767
Number of reflections	19706	268	1327
<I/σ(I)>	23.62	57.56	3.83
Completeness [%]	99.1	99.3	92.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG1 condition H2: 0.2 M potassium iodide, 20% PEG3350