8RE6

Aspartyl/Asparaginyl beta-hydroxylase (AspH) R735Q variant in complex with Mn, 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	2022-12-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	50.103, 90.858, 123.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.030 - 1.920
R-factor	0.1947
Rwork	0.194
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.513
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.680	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.106	1.659
Rmeas	0.110	1.723
Rpim	0.030	0.459
Total number of observations	590951
Number of reflections	43909	2916
<I/σ(I)>	12.7	1.3
Completeness [%]	100.0
Redundancy	13.5	13.9
CC(1/2)	0.983	0.761

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