9RZH

Crystal structure of Amborella trichopoda ACCO2 in complex with Fe and ACC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94056
Spacegroup name	P 21 21 21
Unit cell lengths	43.587, 58.292, 114.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.910 - 1.380
R-factor	0.2063
Rwork	0.205
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.775
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.290	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.118	4.107
Rmeas	0.122	4.289
Rpim	0.033	1.210
Number of reflections	59878	2801
<I/σ(I)>	8.8	0.2
Completeness [%]	98.1	92.9
Redundancy	13.6	12
CC(1/2)	0.999	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	9.5	295.15	Under anaerobic condition. 25-28% PEG3350, 0.1 M CHES pH 9.5, 3 mM ammonium iron (II) sulphate hexahydrate, 30 mM ACC. Micro-seeding was carried out. The crystal was soaked with 500 mM sodium bicarbonate in the well solution for 5 hours.