8T9O

Crystal structure of CF, 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	2020-10-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	112.751, 87.480, 89.698
Unit cell angles	90.00, 125.12, 90.00

Refinement procedure

Resolution	43.740 - 2.700
R-factor	0.2184
Rwork	0.213
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.078
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	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge		0.069	0.426
Rmeas		0.081	0.525
Rpim		0.042	0.302
Number of reflections	18368	970	777
<I/σ(I)>	5.5
Completeness [%]	95.0	96.7	80.7
Redundancy	3.4	3.5	2.4
CC(1/2)		0.994	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	The protein was crystallized in 15-25% PEG 3350, 0.1M HEPES buffer (pH 7.0-8.0) and 0.2M magnesium formate