6MLK

Structure of Thioesterase from DEBS with a thioesterase-specific antibody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	H 3 2
Unit cell lengths	172.580, 172.580, 159.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.426 - 2.450
R-factor	0.1779
Rwork	0.175
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB codes: 1MN6 and 4LRI
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.426	38.426	2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.090	0.045	0.858
Rmeas	0.095	0.047	0.934
Number of reflections	33435	406	2459
<I/σ(I)>	14.23	31.67	2
Completeness [%]	99.8	96.7	100
Redundancy	9.519	9.48	6.334
CC(1/2)	0.998	0.999	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	20% PEG3350, 15% Ethylene glycol, 0.2M Na2HPO4