5HBR

Ca. Korarchaeum cryptofilum dinucleotide forming Acetyl-coenzyme A synthetase 1 in complex with phosphate and coenzyme A

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	2013-06-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.984
Spacegroup name	P 21 21 21
Unit cell lengths	106.118, 110.710, 126.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.174 - 1.995
R-factor	0.1806
Rwork	0.178
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.047
Data reduction software	XDS (November 3, 2014)
Data scaling software	Aimless (0.3.11)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	126.030	2.030
High resolution limit [Å]	1.993	1.993
Rmerge	0.141	3.243
Number of reflections	101504
<I/σ(I)>	8.4	0.5
Completeness [%]	99.6	93.1
Redundancy	6.6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	100 mM Tris/HCl pH 8.3 16% (w/v) PEG6000 10 mM Na2HPO4 5 mM NaOAc