8JG2

Crystal structure of a biosynthetic thiolase from Megasphaera hexanoica soaked with hexanoyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-03
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97935
Spacegroup name	P 2 21 21
Unit cell lengths	51.505, 111.443, 140.996
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.990 - 1.640
R-factor	0.2001
Rwork	0.198
R-free	0.23558
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.549
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.990	1.699
High resolution limit [Å]	1.640	1.640
Rmerge	0.024	0.277
Rmeas	0.034	0.392
Rpim	0.024	0.277
Number of reflections	99877	9827
<I/σ(I)>	12.08	2.11
Completeness [%]	99.6	99.22
Redundancy	2	2
CC(1/2)	0.999	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295.15	25 % w/v polyethylene glycol (PEG) 3350 and 0.1M HEPES pH 7.5