4Z4J

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	55.687, 75.773, 91.171
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.625 - 1.542
R-factor	0.1597
Rwork	0.159
R-free	0.18770
Structure solution method	MIR
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.570
High resolution limit [Å]	1.540	4.180	1.540
Rmerge	0.100	0.056
Rmeas	0.104	0.059
Rpim	0.029	0.016	0.392
Total number of observations	766957
Number of reflections	55473
<I/σ(I)>	12
Completeness [%]	96.5	99.4	71.1
Redundancy	13.8	13.5	10.2
CC(1/2)		0.998	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.1 M Na citrate tribasic dihydrate pH 5.6, 20% v/v isopropanol, 20% v/v PEG 400