4Z4L

Crystal Structure of cellobiose 2-epimerase from Caldicellulosiruptor saccharolyticus DSM 8903

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	110
Detector technology	CCD
Collection date	2014-10-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.968
Spacegroup name	P 21 21 21
Unit cell lengths	55.787, 75.543, 91.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.590 - 1.671
R-factor	0.1649
Rwork	0.163
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z4j
RMSD bond length	0.007
RMSD bond angle	1.051
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.590	29.590	1.700
High resolution limit [Å]	1.670	9.000	1.670
Rmerge	0.052	0.050	0.800
Rpim	0.026	0.027	0.412
Total number of observations	164764	896	7776
Number of reflections	37768
<I/σ(I)>	16.1	45.7	1.8
Completeness [%]	84.2	67.2	84.8
Redundancy	4.4	4	4
CC(1/2)	0.998	0.994	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.1 M HEPES sodium pH 7.5, 0.2 M Magnesium chloride hexahydrate, 30% v/v PEG 400