9Z99

Neurospora crassa polysaccharide monooxygenase 9D dose series - pseudohelix 21 (5.81 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	67.512, 42.223, 69.552
Unit cell angles	90.00, 99.00, 90.00

Refinement procedure

Resolution	34.350 - 1.100
R-factor	0.1675
Rwork	0.167
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.347
Data reduction software	DIALS (3.26)
Data scaling software	DIALS (3.26)
Phasing software	PHENIX (1.21.1_5419)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.350	1.110
High resolution limit [Å]	1.100	1.100
Rmerge	0.112	0.314
Rmeas	0.138	0.365
Rpim	0.080	0.184
Number of reflections	288960	9915
<I/σ(I)>	5.75	1.03
Completeness [%]	93.8	89.92
Redundancy	3.6	3.8
CC(1/2)	0.965	0.864

Crystallization Conditions

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