5V3W

Crystal Structure of the Apo form of Thioesterase domain of Mtb Pks13

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	2012-12-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	88.666, 106.913, 57.815
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.250 - 1.723
R-factor	0.1709
Rwork	0.169
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tej
RMSD bond length	0.010
RMSD bond angle	1.249
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.750
High resolution limit [Å]	1.720	4.670	1.720
Rmerge	0.089	0.041	0.548
Rmeas	0.096	0.044	0.596
Rpim	0.034	0.016	0.228
Number of reflections	58556
<I/σ(I)>	10.7
Completeness [%]	99.8	98.7	99.6
Redundancy	7.7	7.4	6.4
CC(1/2)		0.998	0.849

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