8S7W

Vanillyl-alcohol dehydrogenase from Marinicaulis flavus: P151V mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.999990
Spacegroup name	P 21 21 21
Unit cell lengths	100.621, 114.641, 130.709
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.860 - 2.100
R-factor	0.17351
Rwork	0.172
R-free	0.20928
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.562
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]	57.320	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.159	1.132
Rmeas	0.182	1.294
Rpim	0.084	0.603
Total number of observations	373164	18272
Number of reflections	87358	4434
<I/σ(I)>	8.4	1.6
Completeness [%]	98.8
Redundancy	4.3	4.1
CC(1/2)	0.989	0.394

Crystallization Conditions

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