6XPA

ScoE with oxovanadium and the CABA substrate bound and His299 and Arg157 flipped out

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	61.820, 61.820, 167.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.740 - 2.100
R-factor	0.1737
Rwork	0.171
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dch
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.740	49.740	2.120
High resolution limit [Å]	2.000	5.970	2.000
Rmerge	0.125	0.041	0.847
Rmeas	0.129	0.042	0.877
Total number of observations	358483
Number of reflections	22816	1014	3559
<I/σ(I)>	17.42	52.76	3.1
Completeness [%]	99.8	99.4	99
Redundancy	15.712	14.213	14.678
CC(1/2)	0.999	0.999	0.930

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