7PXP

Benzoylsuccinyl-CoA thiolase

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	2015-03-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	80.790, 105.510, 142.540
Unit cell angles	90.00, 92.27, 90.00

Refinement procedure

Resolution	48.410 - 2.000
R-factor	0.212
Rwork	0.211
R-free	0.23300
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASES
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.410	48.410	2.100
High resolution limit [Å]	2.000	12.000	2.000
Rmerge	0.068	0.030	0.411
Rmeas	0.082	0.036	0.527
Total number of observations	465352
Number of reflections	150424	774	14919
<I/σ(I)>	10.82	30.22	2.29
Completeness [%]	93.3	96.9	68.3
Redundancy	3.094	3.323	2.211
CC(1/2)	0.995	0.997	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293.15	18% PEG 3350 0.1 M MES, pH 6.0 0.1 M sodium citrate