8RE8

Aspartyl/Asparaginyl beta-hydroxylase (AspH) R688Q variant in complex with Mn, (3R)-methyl-2-oxoglutarate and a Factor X derived 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	2023-05-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	50.604, 85.998, 123.963
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.850 - 1.850
R-factor	0.1788
Rwork	0.177
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.614
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.850	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.130	1.954
Rmeas	0.135	2.033
Rpim	0.037	0.555
Total number of observations	630202
Number of reflections	47230	2317
<I/σ(I)>	13.4	1.2
Completeness [%]	100.0
Redundancy	13.3	13
CC(1/2)	0.998	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES pH 7.5, 0.2 M NaCl, 20% PEG 3350