9FFK

Vanillyl alcohol oxidase from Novosphingobium sp in complex with vanillyl alcohol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-12
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.999870
Spacegroup name	P 2 21 21
Unit cell lengths	90.845, 96.766, 129.111
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.850 - 1.700
R-factor	0.22426
Rwork	0.223
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.735
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	129.110	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.162	2.466
Rmeas	0.167	2.535
Rpim	0.037	0.584
Total number of observations	2499402	113543
Number of reflections	125029	6098
<I/σ(I)>	10.1	1.3
Completeness [%]	99.7
Redundancy	20	18.6
CC(1/2)	0.999	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	Morpheus H2