5V3Z

Crystal Structure of the D1607N mutant 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	2013-03-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	88.704, 108.904, 58.057
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.364 - 1.881
R-factor	0.1897
Rwork	0.188
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v3w
RMSD bond length	0.011
RMSD bond angle	1.254
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	1.910
High resolution limit [Å]	1.880	5.100	1.880
Rmerge	0.126	0.037
Rmeas	0.134	0.041
Rpim	0.070	0.018	0.976
Number of reflections	43322
<I/σ(I)>	4.6
Completeness [%]	93.2	99.4	59.1
Redundancy	4.9	4.9	2.6
CC(1/2)		0.998	0.221

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	0.1 M HEPES, 2%-4% v/v PEG400, 1.8-2 M ammonium sulfate