6E6I

Crystal structure of 4-methyl HOPDA bound to LigY from Sphingobium sp. strain SYK-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978960
Spacegroup name	C 2 2 21
Unit cell lengths	180.645, 195.099, 179.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.140 - 2.400
R-factor	0.1833
Rwork	0.183
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vn5
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.140	38.140	2.470
High resolution limit [Å]	2.400	10.750	2.400
Rmerge	0.108	0.033	0.694
Rmeas	0.128	0.038	0.836
Number of reflections	122972	2782	13568
<I/σ(I)>	7.84	19.25	1.51
Completeness [%]	96.6	97.5	74.7
Redundancy	3.38	3.581	3.065
CC(1/2)	0.996	0.999	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M Tris-Cl, 0.2 M lithium sulfate, 24% PEG4000