4Z0Y

Active aurone synthase (polyphenol oxidase), copper B : sulfohistidine ~ 1.4 : 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.23953
Spacegroup name	P 21 21 21
Unit cell lengths	88.720, 90.560, 182.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.648 - 1.600
R-factor	0.1587
Rwork	0.157
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bt3
RMSD bond length	0.012
RMSD bond angle	1.138
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.650	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.108
Number of reflections	192559
<I/σ(I)>	11.3	1.8
Completeness [%]	99.4	96.14
Redundancy	6.34	4.51

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	293	23-25 % PEG-4000, 500 mM sodium chloride, 100 mM sodium formiate, 50 mM sodium citrate, pH 6.4