8S7P

Vanillyl-alcohol dehydrogenase from Marinicaulis flavus

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	2023-02-16
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	C 2 2 21
Unit cell lengths	90.142, 143.224, 287.748
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.490 - 2.350
R-factor	0.23056
Rwork	0.228
R-free	0.27907
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.546
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.490	2.400
High resolution limit [Å]	2.350	2.350
Rmerge	0.166	3.295
Rmeas	0.170	3.403
Rpim	0.037	0.836
Total number of observations		72661
Number of reflections	77772	4521
<I/σ(I)>	12.6	0.8
Completeness [%]	100.0
Redundancy	21.3	16.1
CC(1/2)	0.998	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	0.2 M Ammonium chloride and 20% w/v PEG 3350.