5MSZ

Lytic Polysaccharide Monooxygenase AA15 from Thermobia domestica in the Cu(I) State

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-04
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.98
Spacegroup name	P 2 21 21
Unit cell lengths	46.985, 56.868, 66.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.870 - 1.100
R-factor	0.13399
Rwork	0.133
R-free	0.15417
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.551
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELXCD
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.870	2.050	1.120
High resolution limit [Å]	2.000	2.000	1.100
Rmerge	0.122	0.151	0.752
Number of reflections	12665
<I/σ(I)>	44.3	31.8	1.6
Completeness [%]	100.0	100	99.9
Redundancy	54.1	57	3.8
CC(1/2)	0.998	0.998	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M sodium citrate pH 5.5, 0.1 M LiCl, and 10 to 25% w/v polyethylene glycol 6000 (PEG-6000)