8S7Q

Vanillyl-alcohol dehydrogenase from Marinicaulis flavus: P151I mutant

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	2023-03-04
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.967697
Spacegroup name	P 21 21 21
Unit cell lengths	100.443, 113.338, 130.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.010 - 2.400
R-factor	0.18082
Rwork	0.178
R-free	0.23064
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.394
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]	56.670	2.470
High resolution limit [Å]	2.400	2.400
Rmerge	0.198	1.032
Rmeas	0.210	1.106
Rpim	0.070	0.390
Total number of observations	517344	34054
Number of reflections	58641	4368
<I/σ(I)>	9.1	2.1
Completeness [%]	99.7
Redundancy	8.8	7.8
CC(1/2)	0.994	0.664

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	293	0.2 M potassium iodide and 20% w/v PEG 3350