5V41

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM5

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	2013-04-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0075
Spacegroup name	P 21 21 2
Unit cell lengths	88.906, 109.725, 57.359
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.199 - 2.051
R-factor	0.2039
Rwork	0.202
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v3w
RMSD bond length	0.005
RMSD bond angle	0.882
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	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.150	0.062
Rmeas	0.160	0.069
Rpim	0.072	0.029	0.645
Number of reflections	33859
<I/σ(I)>	5.5
Completeness [%]	94.7	97	98.9
Redundancy	5.5	5.4	4.3
CC(1/2)		0.996	0.432

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