7BMI

Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 3-fluoropyridine-2,4-dicarboxylic acid, 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)	0.97627
Spacegroup name	P 21 21 21
Unit cell lengths	49.702, 91.274, 122.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.060 - 1.660
R-factor	0.19
Rwork	0.189
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jtc
RMSD bond length	0.015
RMSD bond angle	1.097
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.060	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.101	4.209
Number of reflections	116324	3237
<I/σ(I)>	10.9
Completeness [%]	100.0
Redundancy	13.2
CC(1/2)	0.999	0.312

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	100 mM HEPES sodium, 200 mM ammonium chloride, 20% w/v PEG 4000, 1 mM manganese chloride, 2 mM 2-oxoglutarate, 18 mg/ml protein