7T5D

Neutron structure of Neurospora crassa Lytic Polysaccharide Monooxygenase 9D (NcLPMO9D) ascorbate soak

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site	ORNL Spallation Neutron Source
Beamline	MANDI
Temperature [K]	100
Detector technology	DIFFRACTOMETER
Collection date	2018-11-15
Detector	ORNL ANGER CAMERA
Wavelength(s)	2.0-4.0
Spacegroup name	P 1 21 1
Unit cell lengths	67.730, 42.180, 69.760
Unit cell angles	90.00, 99.00, 90.00

Refinement procedure

Resolution	14.791 - 2.400
R-factor	0.2325
Rwork	0.229
R-free	0.30880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tkh
RMSD bond length	0.006
RMSD bond angle	0.689
Data reduction software	Mantid
Data scaling software	LaueView
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.791	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.185	0.274
Rmeas	0.215	0.333
Number of reflections	14168	1300
<I/σ(I)>	7.15	2.28
Completeness [%]	91.2	84.86
Redundancy	3.2	2.3
CC(1/2)	0.956	0.297

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	295	PEG 3350, HEPES