8WBU

The crystal structure of circular mannose with mutant H247F of the cellobiose 2-epimerase from Caldicellulosiruptor saccharolyticus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	193
Detector technology	PIXEL
Collection date	2017-02-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	55.540, 75.350, 91.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.851 - 1.700
R-factor	0.17
Rwork	0.168
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.829
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.068	0.767
Number of reflections	42563	3127
<I/σ(I)>	13.64	2.15
Completeness [%]	98.6	99.6
Redundancy	4.6	4.8
CC(1/2)	0.999	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.8 M NaCl, 0.1 M Tris-HCl pH 8.5, 32% PEG 3350