5V40

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 21 21 2
Unit cell lengths	88.017, 109.364, 57.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.448 - 1.991
R-factor	0.1865
Rwork	0.185
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v3w
RMSD bond length	0.006
RMSD bond angle	0.863
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.990	5.400	1.990
Rmerge	0.120	0.032
Rmeas	0.130	0.037
Rpim	0.065	0.018	0.534
Total number of observations	162797
Number of reflections	38140
<I/σ(I)>	5.8
Completeness [%]	99.0	97.4	90.7
Redundancy	4.3	4.1	4
CC(1/2)		0.999	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	0.1 M Tris-HCl, 2.0-1.8 M ammonium sulfate, 2%-5% v/v PPG P400