6PCC

Crystal structure of beta-ketoadipyl-CoA thiolase mutant (H356A) in complex hexanoyl 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	111.393, 116.397, 127.902
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.940 - 1.960
R-factor	0.1761
Rwork	0.176
R-free	0.20815
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Native structure
RMSD bond length	0.007
RMSD bond angle	1.493
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	2.080
High resolution limit [Å]	1.960	1.960
Rmerge	0.113	0.517
Rmeas	0.136	0.624
Number of reflections	220195	35163
<I/σ(I)>	8.52	2.42
Completeness [%]	95.8	94.7
Redundancy	3.16	3.04
CC(1/2)	0.992	0.742

Crystallization Conditions

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