5XZ5

Purification,crystallization and structural analysis of cytoplastic acetoacetyl-CoA thiolase from Saccharomyces cerevisiae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97916
Spacegroup name	P 21 21 2
Unit cell lengths	77.253, 88.651, 123.416
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.18878
Rwork	0.187
R-free	0.22425
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ib7
RMSD bond length	0.007
RMSD bond angle	1.266
Data reduction software	HKL-3000 (v715)
Data scaling software	HKL-3000 (v715)
Phasing software	MOLREP (v7.0)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.090	0.515
Rpim	0.032	0.192
Number of reflections	43320	2111
<I/σ(I)>	19.4	4.2
Completeness [%]	99.7	100
Redundancy	8.3	8
CC(1/2)		0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287	0.2M ammonium citrate (pH 7.0), 17% polyethylene glycol 3350