6XIZ

Crystal structure of multi-copper oxidase from Pediococcus acidilactici

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9202
Spacegroup name	P 1 21 1
Unit cell lengths	56.060, 147.300, 65.460
Unit cell angles	90.00, 98.55, 90.00

Refinement procedure

Resolution	73.650 - 1.800
R-factor	0.11624
Rwork	0.114
R-free	0.16100
Structure solution method	SAD
RMSD bond length	0.030
RMSD bond angle	2.579
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.650	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.185	0.426
Number of reflections	98773	5726
<I/σ(I)>	10.37	0.71
Completeness [%]	98.3	77.6
Redundancy	25.53
CC(1/2)	0.999	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	52.5 nL drop composed of 95 mM Sodium Citrate buffer, pH 3.0, 3% polyethylene glycol 8000, 7.8% polyethylene glycol 400, 1.2% dimethyl sulfoxide, 114 mM benzamidine hydrochloride, and 5.0-10.0 mg/mL protein in 5 mM Tris-HCL pH 7.2 Mylar was initially used as the surface, resulting in thin polycrystalline needles. Changing the surface to COC (cyclic olefin copolymer) resulted in large high-quality single crystals.