9Z8S

Neurospora crassa polysaccharide monooxygenase 9D dose series - pseudohelix 5 (2.74 MGy)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-03
Detector	MAR CCD 300 mm
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	67.569, 42.219, 69.560
Unit cell angles	90.00, 98.94, 90.00

Refinement procedure

Resolution	44.540 - 1.100
R-factor	0.183
Rwork	0.183
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.916
Data reduction software	DIALS (3.26)
Data scaling software	DIALS (3.26)
Phasing software	PHENIX (1.21.2_5419)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.540	1.110
High resolution limit [Å]	1.100	1.100
Rmerge	0.121	0.347
Rmeas	0.151	0.403
Rpim	0.088	0.203
Number of reflections	288167	10285
<I/σ(I)>	5.32	0.92
Completeness [%]	93.4	89.57
Redundancy	3.6	3.8
CC(1/2)	0.951	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291.15	PEG 3350, HEPES