5FLJ

enzyme-substrate-dioxygen 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
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	102.812, 114.586, 105.990
Unit cell angles	90.00, 95.61, 90.00

Refinement procedure

Resolution	38.803 - 1.818
R-factor	0.1662
Rwork	0.164
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5flh
RMSD bond length	0.010
RMSD bond angle	1.181
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]	47.910	1.960
High resolution limit [Å]	1.820	1.820
Rmerge	0.050	0.790
Number of reflections	210593
<I/σ(I)>	14.3
Completeness [%]	96.4	91.1
Redundancy	3.7

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