5V42

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM3

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)	1.0032
Spacegroup name	P 21 21 2
Unit cell lengths	89.362, 109.399, 56.895
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.763 - 1.987
R-factor	0.1963
Rwork	0.194
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v3w
RMSD bond length	0.008
RMSD bond angle	1.119
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	2.020
High resolution limit [Å]	1.987	5.400	1.990
Rmerge	0.106	0.042
Rmeas	0.110	0.047
Rpim	0.053	0.019	0.633
Number of reflections	34501
<I/σ(I)>	8.1
Completeness [%]	88.0	86.1	83.8
Redundancy	5.2	5.6	4.4
CC(1/2)		0.998	0.458

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