6PCA

Crystal structure of beta-ketoadipyl-CoA thiolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95
Spacegroup name	P 21 21 21
Unit cell lengths	110.082, 113.836, 127.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.810
R-factor	0.1562
Rwork	0.156
R-free	0.19583
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ulq
RMSD bond length	0.009
RMSD bond angle	1.562
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.890	1.920
High resolution limit [Å]	1.810	1.810
Rmerge	0.088	0.596
Rmeas	0.104	0.702
Number of reflections	281317	44875
<I/σ(I)>	10.28	2.18
Completeness [%]	99.5	98.1
Redundancy	3.55	3.52
CC(1/2)	0.997	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		299	lithium chloride,PEG 6000,tris (pH- 7.3-8.3)