6G83

Crystal structure of M. tuberculosis DprE1 in complex with sPBTZ169 (sulfonylPBTZ)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-22
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	78.164, 84.024, 81.666
Unit cell angles	90.00, 103.98, 90.00

Refinement procedure

Resolution	49.179 - 2.400
R-factor	0.1991
Rwork	0.198
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ncr
RMSD bond length	0.008
RMSD bond angle	0.945
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.180	2.486
High resolution limit [Å]	2.400	2.400
Number of reflections	79124
<I/σ(I)>	16.42
Completeness [%]	98.8
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	containing 100 mM imidazole, pH 7.2-7.5, 18-24 % polypropyleneglycol 400