7BMJ

Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with manganese, 5-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 I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99990
Spacegroup name	P 1
Unit cell lengths	49.350, 59.480, 95.540
Unit cell angles	104.26, 91.51, 92.76

Refinement procedure

Resolution	46.260 - 1.750
R-factor	0.2224
Rwork	0.221
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jtc
RMSD bond length	0.004
RMSD bond angle	0.673
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]	55.420	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.122	2.408
Number of reflections	193533	5049
<I/σ(I)>	5.7	0.5
Completeness [%]	96.6	95.7
Redundancy	3.5	3.6
CC(1/2)	0.990	0.290

Crystallization Conditions

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