5FLI

enzyme-substrate complex of Ni-quercetinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Spacegroup name	P 1 21 1
Unit cell lengths	101.396, 113.752, 105.003
Unit cell angles	90.00, 96.45, 90.00

Refinement procedure

Resolution	47.505 - 2.150
R-factor	0.1973
Rwork	0.195
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5flh
RMSD bond length	0.007
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.500	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.080
Number of reflections	128091
<I/σ(I)>	10.6
Completeness [%]	99.7	99.2
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		0.1 M CACL2, 0.1 M TRIS-HCL PH 8.0, 10 - 13% PEG6000 AND 5% GLYCEROL