9SH4

Mutant n217q of 1-aminocyclopropane-1-carboxylate oxidase from Amborella trichopoda in complex with ACC and Co

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	2024-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97628
Spacegroup name	P 21 21 21
Unit cell lengths	43.586, 58.916, 112.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.650 - 1.550
R-factor	0.1715
Rwork	0.170
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.452
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.200	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.097	1.483
Rmeas	0.101	1.541
Rpim	0.027	0.415
Number of reflections	42959	2056
<I/σ(I)>	13.4	1.6
Completeness [%]	100.0	100
Redundancy	13.3	13.6
CC(1/2)	0.999	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus G8 0.1 M Carboxylic acids 0.1 M Buffer System 2, pH 7.5 37.5 % v/v Precipitant Mix 4