6PCB

Crystal structure of beta-ketoadipyl-CoA thiolase mutant (H356A) in complex with COA

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	110.487, 115.958, 128.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.610
R-factor	0.16072
Rwork	0.161
R-free	0.19612
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	native structure
RMSD bond length	0.009
RMSD bond angle	1.606
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]	80.000	1.700
High resolution limit [Å]	1.610	1.610
Rmerge	0.068	0.560
Rmeas	0.081	0.669
Number of reflections	413663	65788
<I/σ(I)>	11.36	1.85
Completeness [%]	99.3	97.6
Redundancy	3.49	3.32
CC(1/2)	0.998	0.695

Crystallization Conditions

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