9Z8O

Neurospora crassa polysaccharide monooxygenase 9D dose series - pseudohelix 1 (1.22 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	67.559, 42.210, 69.553
Unit cell angles	90.00, 98.94, 90.00

Refinement procedure

Resolution	44.540 - 1.100
R-factor	0.1845
Rwork	0.184
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.871
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	0.124	0.366
Rmeas	0.154	0.425
Rpim	0.090	0.214
Number of reflections	287526	10263
<I/σ(I)>	5.23	0.94
Completeness [%]	93.3	89.58
Redundancy	3.6	3.8
CC(1/2)	0.954	0.814

Crystallization Conditions

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