9BWL

Crystal structure of polyketoacyl-CoA thiolase from Burkholderia sp in complex with butyryl-coA

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2023-02-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	130.325, 130.325, 120.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.000 - 2.100
R-factor	0.1787
Rwork	0.178
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.893
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.000	2.170
High resolution limit [Å]	2.100	2.100
Number of reflections	60985	6008
<I/σ(I)>	15.1
Completeness [%]	99.8
Redundancy	18.2
CC(1/2)	0.999	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M lithium sulfate, 0.1 M sodium chloride, 0.1 M Bis-Tris pH 6.5, 20 % PEG 3,350 and 10 % hexanediol