4YAK

Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 in complex with coenzyme A, acetyl-coenzyme A and with phosphorylated phosphohistidine segment (site I orientation)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	106.410, 111.690, 125.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.571 - 2.464
R-factor	0.1958
Rwork	0.194
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2CSU and 1WR2
RMSD bond length	0.006
RMSD bond angle	0.880
Data reduction software	XDS (July 4, 2012)
Data scaling software	XSCALE (November 3, 2014)
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.571	2.530
High resolution limit [Å]	2.460	2.460
Rmerge	0.222	3.423
Number of reflections	54078
<I/σ(I)>	9.7	0.6
Completeness [%]	98.1	77.3
Redundancy	10.9	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	100 mM Tris/HCl pH 8.7, 14% (w/v) PEG6000, 10 mM Na2HPO4, 5 mM NaOAc
1	VAPOR DIFFUSION, HANGING DROP		278	100 mM Tris/HCl pH 8.7, 14% (w/v) PEG6000, 10 mM Na2HPO4, 5 mM NaOAc