9RZJ

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	2025-05-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.94056
Spacegroup name	P 21 21 21
Unit cell lengths	43.520, 59.010, 113.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.640 - 1.750
R-factor	0.1941
Rwork	0.192
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.798
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.640	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.168	4.867
Rmeas	0.174	5.063
Rpim	0.048	1.386
Number of reflections	30331	1474
<I/σ(I)>	11.8
Completeness [%]	100.0	100
Redundancy	13.2	13.1
CC(1/2)	0.999	0.347

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, 3.0 mM ammonium iron (II) sulphate hexahydrate, 30 mM ACC. Micro-seeding was carried out. The crystals were soaked in 400 mM sodium bicarbonate in nitric oxide saturated well solution for ~30 min. to 1 hour. The crystals were flash frozen in liquid nitrogen.