8CXL

Structure of NapH3, a vanadium-dependent haloperoxidase homolog catalyzing the stereospecific alpha-hydroxyketone rearrangement reaction in napyradiomycin biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999912
Spacegroup name	P 21 21 2
Unit cell lengths	155.447, 96.095, 72.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.640 - 1.980
R-factor	0.1835
Rwork	0.183
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w36
RMSD bond length	0.003
RMSD bond angle	0.645
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.100
High resolution limit [Å]	1.980	1.980
Number of reflections	75852	12034
<I/σ(I)>	14.8
Completeness [%]	99.8
Redundancy	6.2
CC(1/2)		0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		279	0.1 M bis(2-hydroxyethyl)amino-tris(hydroxymethyl)methane (Bis-Tris) pH 6.5, 0.2 M magnesium chloride , 17% (w/v) PEG 8000