6Z6R

Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, N-oxalyl-alpha-methylalanine, and factor X substrate peptide fragment(39mer-4Ser)

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	2020-05-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	P 21 21 21
Unit cell lengths	49.852, 90.590, 122.361
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.700 - 2.130
R-factor	0.2131
Rwork	0.212
R-free	0.24240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jtc
RMSD bond length	0.014
RMSD bond angle	1.615
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.700	2.290
High resolution limit [Å]	2.130	2.130
Rmerge	0.175	2.090
Number of reflections	21010	1051
<I/σ(I)>	11.1	1.3
Completeness [%]	67.2	19.2
Redundancy	13.2	12.9
CC(1/2)	0.998	0.493

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	100 mM Bis Tris propane, 200 mM sodium bromide, 20% w/v PEG 3350, 1 mM manganese chloride, 2 mM N-oxalyl-alpha-methylalanine, 18 mg/ml protein