3WKI

Crystal structure of cellobiose 2-epimerase in complex with cellobiitol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	41.675, 87.216, 93.541
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.068 - 2.191
R-factor	0.1639
Rwork	0.161
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wkf
RMSD bond length	0.007
RMSD bond angle	1.078
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX ((AutoMR: 1.7.1_743))
Refinement software	PHENIX ((phenix.refine: dev_1389))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.310
High resolution limit [Å]	2.190	2.190
Rmerge	0.112	0.586
Number of reflections	18054
<I/σ(I)>	14.6	3.8
Completeness [%]	99.4	96.6
Redundancy	7.1	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.1M sodium acetate buffer pH 4.5, 1.0M ammonium hydrogen phosphate, VAPOR DIFFUSION, SITTING DROP, temperature 293K