8T9P

Crystal Structure of YR, a heterohexamer of the 4-oxalocrotonate tautomerase (4-OT) family

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	110.194, 61.028, 92.141
Unit cell angles	90.00, 123.82, 90.00

Refinement procedure

Resolution	26.840 - 2.040
R-factor	0.1946
Rwork	0.192
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.995
Data reduction software	HKL-2000 (v723)
Data scaling software	HKL-2000 (v723)
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	2.040	5.560	2.050
Rmerge		0.049	0.508
Rmeas		0.057	0.600
Rpim		0.029	0.314
Number of reflections	32458	1681	1592
<I/σ(I)>	8
Completeness [%]	99.8	99.3	99.7
Redundancy	3.6	3.6	3.4
CC(1/2)		0.997	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	The hhYR-4OT was crystallized in 54-64% 2-methyl-2,4-pentanediol (MPD), 0.1M sodium cacodylate pH 6.8, and 5% polyethylene glycol (PEG) 8000