6XM9

Crystal structure of vanillin bound to Co-LSD4 from Sphingobium sp. strain SYK-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	85.160, 112.157, 115.311
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.712 - 1.651
R-factor	0.1604
Rwork	0.159
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ojr
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.124	0.058	0.584
Rmeas	0.131	0.061	0.672
Rpim	0.043	0.017	0.326
Number of reflections	127993	3508	3245
<I/σ(I)>	9.5
Completeness [%]	100.0	99.7	99.7
Redundancy	7.8	11.6	4.1
CC(1/2)		0.998	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.3 M magnesium acetate, 29% PEG3350