5V3X

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	89.207, 109.546, 57.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.586 - 1.936
R-factor	0.2004
Rwork	0.198
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v3w
RMSD bond length	0.008
RMSD bond angle	1.130
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.936	5.260	1.940
Rmerge	0.118	0.049
Rmeas	0.118	0.055
Rpim	0.064	0.022
Number of reflections	40346
<I/σ(I)>	8.5
Completeness [%]	95.4	96.4	99
Redundancy	6.6	6	5.1
CC(1/2)		0.996	0.136

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