5XYJ

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 BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97778
Spacegroup name	P 21 21 2
Unit cell lengths	78.804, 89.250, 119.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.530 - 1.930
R-factor	0.15655
Rwork	0.156
R-free	0.17181
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ib7
RMSD bond length	0.006
RMSD bond angle	1.252
Data reduction software	HKL-3000 (v715)
Data scaling software	HKL-2000 (v715)
Phasing software	MOLREP (v7.0)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.100	0.515
Rpim	0.034	0.183
Number of reflections	62459	3038
<I/σ(I)>	18.7	5.1
Completeness [%]	98.8	98.1
Redundancy	8.8	8.3
CC(1/2)		0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287	0.2M ammonium citrate (pH 6.5), polyethylene glycol 3350 (19%)