8W4Y

Neutron structure of cellulase Cel6A from Phanerochaete chrysosporium at room temperature, low-D2O-solvent

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	298
Detector technology	PIXEL
Collection date	2017-04-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	55.350, 67.920, 89.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.400 - 2.150
Rwork	0.155
R-free	0.17670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.044
Data reduction software	STARGazer
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	2.230	1.420
High resolution limit [Å]	1.400	2.150	1.400
Rmerge	0.075	0.540	0.432
Number of reflections	65352	2108	3176
<I/σ(I)>	23.3
Completeness [%]	96.9
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	polyethylene glycol 3350, sodium chloride, 2-methyl-2,4-pentandiol, acetate buffer,
1	VAPOR DIFFUSION, SITTING DROP		293	polyethylene glycol 3350, sodium chloride, 2-methyl-2,4-pentandiol, acetate buffer,