9ZAQ

Neurospora crassa polysaccharide monooxygenase 9D dose series - wedge 18 (5.49 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	67.640, 42.116, 69.734
Unit cell angles	90.00, 99.01, 90.00

Refinement procedure

Resolution	44.590 - 1.100
R-factor	0.1709
Rwork	0.171
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.023
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]	44.590	1.110
High resolution limit [Å]	1.100	1.100
Rmerge	0.105	0.313
Rmeas	0.130	0.364
Rpim	0.075	0.185
Number of reflections	289810	10318
<I/σ(I)>	5.39	0.71
Completeness [%]	93.9	90
Redundancy	3.6	3.8
CC(1/2)	0.969	0.903

Crystallization Conditions

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