5X1K

Vanillate/3-O-methylgallate O-demethylase, LigM, 3-O-methylgallate complex form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2015-12-19
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	104.055, 118.066, 132.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.818 - 2.150
R-factor	0.2347
Rwork	0.233
R-free	0.27440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x1i
RMSD bond length	0.007
RMSD bond angle	0.903
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.440	2.190
High resolution limit [Å]	2.150	2.150
Number of reflections	178538
<I/σ(I)>	13.2	1.8
Completeness [%]	99.7	97.3
Redundancy	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Tris pH 8.5, 0.1M LiCl, 30%(w/v) PEG8000