6DE5

Mycobacterium tuberculosis Rv2671 complexed with beta-NADPH and 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X17B1
Synchrotron site	NSLS
Beamline	X17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	C 2 2 21
Unit cell lengths	70.440, 94.631, 75.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.505 - 2.300
R-factor	0.193
Rwork	0.187
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xt7
RMSD bond length	0.010
RMSD bond angle	1.236
Data reduction software	iMOSFLM
Data scaling software	Aimless
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.505	2.380
High resolution limit [Å]	2.300	2.300
Rpim	0.091	0.236
Number of reflections	11313
<I/σ(I)>	5.5
Completeness [%]	98.0
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.1-0.3 M NaCli, 0.1M Bis-Tris pH 5.5-7.5, 20-30% PEG 3350