7PQK

Co-Crystal Structure of M. tuberculosis LeuRS in Complex with the Adduct Formed by Prodrug Cmpd1 with Adenosine-monophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0615
Spacegroup name	P 21 21 21
Unit cell lengths	44.170, 61.800, 77.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.595 - 1.150
R-factor	0.1383
Rwork	0.137
R-free	0.16550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5agt
RMSD bond length	0.020
RMSD bond angle	2.029
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.595	38.595	1.260
High resolution limit [Å]	1.150	15.000	1.150
Rmerge	0.053	0.068	1.138
Rmeas	0.058	0.071	1.190
Total number of observations	476869
Number of reflections	74820	41	17535
<I/σ(I)>	9.16	48.49	1.37
Completeness [%]	98.4	89.1	97.9
Redundancy	4.887	7.22	4.44
CC(1/2)	0.999	0.987	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1 M Bis-TRIS (pH 5.5), 17% (w/v) PEG 10000 and 0.2 M ammonium acetate.