3X2K

X-ray structure of PcCel45A D114N with cellopentaose at 95K.

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]	100
Detector technology	CCD
Collection date	2013-05-29
Detector	ADSC QUANTUM 270
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	38.616, 58.323, 62.792
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.448 - 1.182
R-factor	0.1072
Rwork	0.106
R-free	0.13080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.365
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.200
High resolution limit [Å]	1.180	1.180
Number of reflections	47795
<I/σ(I)>	41.9	4.9
Completeness [%]	98.6	71.6
Redundancy	14.1	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	60% 3-methyl-1,5-pentanediol, 50 mM Tris-HCl, 5mM cellopentaose, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K