9ZA5

Neurospora crassa polysaccharide monooxygenase 9D dose series - pseudohelix 22 (5.60 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	67.492, 42.222, 69.556
Unit cell angles	90.00, 98.99, 90.00

Refinement procedure

Resolution	44.490 - 1.100
R-factor	0.172
Rwork	0.172
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.192
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]	44.490	1.110
High resolution limit [Å]	1.100	1.100
Rmerge	0.113	0.327
Rmeas	0.141	0.380
Rpim	0.082	0.192
Number of reflections	287673	10256
<I/σ(I)>	5.75	1.03
Completeness [%]	93.4	89.4
Redundancy	3.6	3.8
CC(1/2)	0.965	0.848

Crystallization Conditions

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