6DDS

Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic 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	59.204, 60.804, 60.723
Unit cell angles	90.15, 89.94, 90.02

Refinement procedure

Resolution	27.004 - 1.720
R-factor	0.1824
Rwork	0.182
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ja3
RMSD bond length	0.008
RMSD bond angle	1.277
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]	27.004	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.028	0.128
Rpim	0.028	0.128
Number of reflections	70016
<I/σ(I)>	23.3
Completeness [%]	77.8
Redundancy	1.6

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