4YBZ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	105.303, 109.879, 126.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.032 - 2.100
R-factor	0.2177
Rwork	0.216
R-free	0.25340
RMSD bond length	0.004
RMSD bond angle	0.970
Data reduction software	XDS (March 30, 2013)
Data scaling software	Aimless (0.3.11)
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.032	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.202	2.233
Number of reflections	85835
<I/σ(I)>	7.5	0.8
Completeness [%]	99.5	99.1
Redundancy	6.7	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	100 mM Tris/HCl pH 8.5, 18% (w/v) PEG6000, 30 mM MgCl2