6YYY

Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 4,4-dimethyl-2-oxoglutarate, and factor X substrate peptide fragment(39mer-4Ser)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	125.815, 50.318, 86.603
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.340 - 2.290
R-factor	0.2108
Rwork	0.209
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jtc
RMSD bond length	0.018
RMSD bond angle	1.594
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.600	2.480
High resolution limit [Å]	2.290	2.290
Rmerge	1.129	3.167
Number of reflections	15358	769
<I/σ(I)>	4.7	1.3
Completeness [%]	89.6
Redundancy	12.7
CC(1/2)	0.816	0.348

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	200 mM sodium bromide, 20% w/v PEG 3350, 1 mM manganese chloride, 2 mM 4,4-dimethyl-2-oxoglutarate, 18 mg/ml protein