7AE5

Structure of Sedimentibacter hydroxybenzoicus vanillic acid decarboxylase (ShVdcCD) in open form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	77
Detector technology	PIXEL
Collection date	2018-06-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9159
Spacegroup name	P 1
Unit cell lengths	98.230, 108.300, 111.420
Unit cell angles	117.72, 101.32, 91.80

Refinement procedure

Resolution	70.140 - 2.190
R-factor	0.2253
Rwork	0.223
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m1c
RMSD bond length	0.003
RMSD bond angle	0.616
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.150	2.268
High resolution limit [Å]	2.190	2.190
Rmerge	0.059	0.563
Rmeas	0.084	0.796
Number of reflections	197121	19440
<I/σ(I)>	6.59	1.42
Completeness [%]	97.0	95.74
Redundancy	1.8	1.8
CC(1/2)	0.984	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	Molecular Dimensions BCS H2: 0.1 M Hepes, pH 7.5, 30% v/v PEG Smear low