8YXS

X-ray structure of non-heme iron dioxygenase from Aspergillus brunneoviolaceus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	CMOS
Collection date	2023-11-06
Detector	RDI CMOS_8M
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	256.987, 109.736, 179.891
Unit cell angles	90.00, 93.39, 90.00

Refinement procedure

Resolution	71.590 - 3.620
R-factor	0.278
Rwork	0.276
R-free	0.31200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7y3w
RMSD bond length	0.003
RMSD bond angle	0.516
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	179.580	3.680
High resolution limit [Å]	3.620	3.620
Number of reflections	265740	57406
<I/σ(I)>	3.4
Completeness [%]	91.3
Redundancy	5
CC(1/2)	0.865	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.06 M Magnesium chloride hexahydrate; 0.6 M Calcium chloride dihydrate; 0.1 M Imidazole; 0.1 M MES monohydrate (acid),pH 6.5; 20% v/v Ethylene glycol; 10% w/v PEG 8000.