9ZA8

Neurospora crassa polysaccharide monooxygenase 9D dose series - pseudohelix 25 (5.33 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	67.489, 42.226, 69.575
Unit cell angles	90.00, 98.95, 90.00

Refinement procedure

Resolution	44.520 - 1.100
R-factor	0.1742
Rwork	0.174
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.230
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]	44.520	1.110
High resolution limit [Å]	1.100	1.100
Rmerge	0.114	0.330
Rmeas	0.142	0.383
Rpim	0.083	0.194
Number of reflections	285102	10092
<I/σ(I)>	5.69	1.01
Completeness [%]	92.5	88.19
Redundancy	3.6	3.8
CC(1/2)	0.955	0.844

Crystallization Conditions

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