6DDW

Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 41
Unit cell lengths	60.439, 60.439, 58.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.204 - 1.400
R-factor	0.1857
Rwork	0.184
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ja3
RMSD bond length	0.007
RMSD bond angle	1.369
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.204	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.013	0.151
Rpim	0.013	0.151
Number of reflections	36214
<I/σ(I)>	24
Completeness [%]	86.6
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	277	2.1-2.3 M ammonium sulfate, 0.1 M sodium acetate pH 4.5