3X2P

Neutron and X-ray joint refined structure of PcCel45A with cellopentaose at 298K.

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	J-PARC MLF BEAMLINE BL-03
Synchrotron site	JPARC MLF
Beamline	BL-03
Temperature [K]	298
Detector technology	STORAGE PHOSPHORS
Collection date	2014-05-11
Detector	IBIX (BL03), J-PARC
Wavelength(s)	2.5-5.4
Spacegroup name	P 21 21 21
Unit cell lengths	46.478, 58.635, 64.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.685 - 1.518
R-factor	0.2192
Rwork	0.218
R-free	0.25970
RMSD bond length	0.008
RMSD bond angle	1.238
Data reduction software	STARGazer
Data scaling software	STARGazer
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.800	1.550	1.010
High resolution limit [Å]	1.500	1.500	0.990
Rmerge	0.260	0.482	0.341
Number of reflections	25651
<I/σ(I)>	3.5	1.3	5.2
Completeness [%]	94.1	84	92.9
Redundancy	4.3	2.2	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	60% 3-methyl-1,5-pentanediol, 50mM Tris-HCl, 2.5mM Cellopentaose, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	8	293	60% 3-methyl-1,5-pentanediol, 50mM Tris-HCl, 2.5mM Cellopentaose, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K