8RE5

Aspartyl/Asparaginyl beta-hydroxylase (AspH) R735Q variant in complex with Mn, 2-oxosuberate 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	2023-05-12
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	50.361, 86.343, 123.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.900 - 1.700
R-factor	0.1767
Rwork	0.176
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.314
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]	61.900	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.073	1.139
Rmeas	0.076	1.201
Rpim	0.021	0.374
Total number of observations		29705
Number of reflections	60246	2967
<I/σ(I)>	17.7	1.7
Completeness [%]	100.0
Redundancy	13.3	10
CC(1/2)	0.999	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M bis tris propane pH 7.5, 0.2 M NaBr, 20% PEG 3350