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	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site	ORNL Spallation Neutron Source
Beamline	MANDI
Temperature [K]	298
Detector technology	STORAGE PHOSPHORS
Collection date	2014-05-11
Detector	IBIX (BL03), J-PARC
Wavelength(s)	1.5-20.4
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