6XO3

ScoE with 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	2018-08-04
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	61.454, 61.454, 167.271
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.520 - 1.850
R-factor	0.1709
Rwork	0.169
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dch
RMSD bond length	0.006
RMSD bond angle	0.795
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.520	49.520	1.960
High resolution limit [Å]	1.850	5.520	1.850
Rmerge	0.099	0.047	0.770
Rmeas	0.103	0.050	0.802
Total number of observations	357160
Number of reflections	28221	1216	4427
<I/σ(I)>	15.93	45.02	2.81
Completeness [%]	99.9	99.9	99.5
Redundancy	12.656	11.18	12.837
CC(1/2)	0.999	0.999	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	24% PEG 4000, 0.205 M Sodium Acetate, 0.1 M Tris pH 8.5, 1 mM alpha-ketoglutarate