6DDP

Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic 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	2017-06-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	57.770, 60.552, 60.637
Unit cell angles	90.04, 90.02, 90.03

Refinement procedure

Resolution	34.424 - 1.490
R-factor	0.2033
Rwork	0.203
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ja3
RMSD bond length	0.007
RMSD bond angle	1.298
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]	34.430	1.490
High resolution limit [Å]	1.490	1.460
Rpim	0.020	0.239
Number of reflections	118402
<I/σ(I)>	19.6
Completeness [%]	83.2
Redundancy	1.5

Crystallization Conditions

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