6XOJ

ScoE with the CABA substrate bound and alpha-ketoglutarate in an off-site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-12
Detector	PSI PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	62.103, 62.103, 168.083
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.946 - 1.450
R-factor	0.1707
Rwork	0.169
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dch
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.946	49.946	1.540
High resolution limit [Å]	1.450	4.340	1.450
Rmerge	0.059	0.034	0.493
Rmeas	0.062	0.036	0.536
Total number of observations	688622
Number of reflections	59332	2518	9352
<I/σ(I)>	22.21	66.1	2.6
Completeness [%]	99.9	99.8	99.3
Redundancy	11.606	11.6	6.412
CC(1/2)	0.999	0.999	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	24% PEG4000 0.205 M Sodium Acetate 0.1 M Tris pH 8.5 1 mM alpha-ketoglutarate