7PYT

Benzoylsuccinyl-CoA thiolase with coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	117.340, 117.340, 228.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.668 - 1.700
R-factor	0.1595
Rwork	0.158
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.668	47.668	1.800
High resolution limit [Å]	1.700	12.000	1.700
Rmerge	0.057	0.018	1.837
Rmeas	0.061	0.020	1.963
Total number of observations	1516740
Number of reflections	174256	592	27018
<I/σ(I)>	20.18	76.78	1.36
Completeness [%]	99.9	94.4	99.5
Redundancy	8.704	7.696	8.05
CC(1/2)	1.000	1.000	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293.15	20% PEG 1500 13.4% PEG 400 0.1 M HEPES, pH 7.5