9HO0

Aspartyl/Asparaginyl beta-hydroxylase (AspH) in complex with Fe, 2-oxoglutarate, succinate and the hydroxylated product of Factor X derived peptide fragment, 12 h O2 exposure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	PAL-XFEL BEAMLINE NCI
Synchrotron site	PAL-XFEL
Beamline	NCI
Temperature [K]	298
Detector technology	CCD
Collection date	2024-03-20
Detector	RAYONIX MX225-HS
Wavelength(s)	1.304190
Spacegroup name	P 21 21 21
Unit cell lengths	50.851, 91.441, 124.073
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.330 - 2.140
R-factor	0.2097
Rwork	0.208
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.568
Data reduction software	DIALS
Data scaling software	cctbx.xfel.merge
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1-5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.330	2.177
High resolution limit [Å]	2.140	2.140
Number of reflections	32693	1594
<I/σ(I)>	3.691	0.758
Completeness [%]	100.0	100
Redundancy	280.28	176.39
CC(1/2)	0.993	0.498

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	278	16% PEG 3350, 0.1 M bis-tris propane pH 7.5, 0.1 M KSCN