4WD1

Acetoacetyl-CoA Synthetase from Streptomyces lividans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	113
Detector technology	CCD
Collection date	2013-01-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 31 2 1
Unit cell lengths	104.408, 104.408, 133.906
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.176 - 1.903
R-factor	0.1622
Rwork	0.161
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pg4
RMSD bond length	0.007
RMSD bond angle	1.001
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.056	0.246
Number of reflections	66573
<I/σ(I)>	16.4	4.2
Completeness [%]	99.2	85.1
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	287	0.7-1.2 M K3Citrate 50 mM BTP coverslip was left open to atmosphere