7KMY

Structure of Mtb Lpd bound to 010705

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	107.506, 178.524, 226.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	113.220 - 2.210
R-factor	0.1828
Rwork	0.181
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m52
RMSD bond length	0.002
RMSD bond angle	0.500
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.220	2.290
High resolution limit [Å]	2.210	2.210
Rmerge	0.143	0.544
Rmeas	0.162	0.638
Rpim	0.073	0.324
Number of reflections	210765	19437
<I/σ(I)>	10.5	2.7
Completeness [%]	96.9	90
Redundancy	4.2	3.2
CC(1/2)	0.988	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	Lpd (200 micromolar), inhibitor 13 (300 micromolar) and 600 micromolar NADH were mixed and incubated on ice for 10 min prior to crystallization at 18 C by hanging drop vapor diffusion against a well solution containing 100 mM Tris pH 8.5, 50 mM NaCl, 15% PEG 10000 (w/v), 14% Glycerol. Crystals were cryo-protected by addition of 25% glycerol and flash-cooled in liquid nitrogen.