9HO3

Aspartyl/Asparaginyl beta-hydroxylase (AspH) in complex with Fe, 2OG, nitric oxide, and Factor X peptide fragment

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	2024-07-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	P 21 21 21
Unit cell lengths	49.830, 86.490, 123.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.200 - 2.390
R-factor	0.2009
Rwork	0.199
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.534
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1-5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.830	2.450
High resolution limit [Å]	2.390	2.390
Rmerge	0.368	2.305
Rmeas	0.383	2.426
Rpim	0.107	0.746
Total number of observations	279350	16227
Number of reflections	21828	1573
<I/σ(I)>	8.4	1.1
Completeness [%]	100.0
Redundancy	12.8	10.3
CC(1/2)	0.994	0.388

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	278	0.1 M bis tris propane pH 7.5, 16% PEG3350, 0.1 M KSCN