5V3Y

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM16

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	2015-02-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	89.627, 108.762, 56.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.584 - 1.980
R-factor	0.1959
Rwork	0.194
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v3w
RMSD bond length	0.007
RMSD bond angle	1.085
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.147	0.066	0.907
Rmeas	0.150	0.072
Rpim	0.072	0.029	0.501
Number of reflections	41704
<I/σ(I)>	5.7
Completeness [%]	94.1	99.2	86.5
Redundancy	6.7	6.3	4
CC(1/2)		0.996	0.782

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