6PCD

Crystal structure of beta-ketoadipyl-CoA thiolase mutant (C90S-H356A) in complex Octanoyl coenzyme A

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	111.078, 116.621, 128.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.991 - 1.370
Rwork	0.140
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	native structure
RMSD bond length	0.008
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	1.450
High resolution limit [Å]	1.370	1.370
Rmerge	0.063	0.550
Rmeas	0.074	0.656
Number of reflections	677103	108090
<I/σ(I)>	11.96	2.09
Completeness [%]	99.5	98.1
Redundancy	3.5	3.29
CC(1/2)	0.998	0.710

Crystallization Conditions

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