5JA3

Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta- NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-b iphenyl]-4-carboxylic acid (UCP1106)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	59.612, 60.444, 60.472
Unit cell angles	90.07, 90.06, 89.93

Refinement procedure

Resolution	34.725 - 1.814
R-factor	0.2266
Rwork	0.225
R-free	0.26710
RMSD bond length	0.009
RMSD bond angle	1.366
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	34.725
High resolution limit [Å]	1.814
Number of reflections	55796
<I/σ(I)>	28.82
Completeness [%]	72.9
Redundancy	1.5

Crystallization Conditions

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