4XYL

Ca. Korarchaeum cryptofilum ACD1 in complex with 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	2012-11-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.23953
Spacegroup name	P 21 21 21
Unit cell lengths	102.460, 112.180, 124.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.456 - 1.950
R-factor	0.2084
Rwork	0.206
R-free	0.24640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2CSU and 1WR2
RMSD bond length	0.005
RMSD bond angle	0.940
Data reduction software	XDS (March 15, 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]	83.460	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.246	3.178
Number of reflections	105037
<I/σ(I)>	6.7	0.6
Completeness [%]	99.8	99.7
Redundancy	6.5	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100 mM Tris/HCl, pH 8.3; 16% (w/v) PEG 6000; 10 mM CaCl2