8FU5

Crystal structure of Fe-CAO1 in complex with piceatannol

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	2022-09-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 32 2 1
Unit cell lengths	101.192, 101.192, 449.357
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.360 - 2.010
R-factor	0.17183
Rwork	0.171
R-free	0.19578
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	1.046
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.010	2.010
Rmerge	0.234	2.067
Number of reflections	179310	28387
<I/σ(I)>	10.54	1.18
Completeness [%]	99.8	99.1
Redundancy	6.8	6.8
CC(1/2)	0.996	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277.15	0.1 M HEPES-NaOH pH 7, 42% sodium polyacrylate 2100