4C4D

Covalent glycosyl-enzyme intermediate of Hypocrea jecorina Cel7a E217Q mutant trapped using DNP-2-deoxy-2-fluoro-cellotrioside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	1999-02-06
Detector	ADSC CCD
Spacegroup name	I 2 2 2
Unit cell lengths	82.930, 83.290, 110.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.570 - 1.320
R-factor	0.16774
Rwork	0.167
R-free	0.18673
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cel
RMSD bond length	0.007
RMSD bond angle	1.271
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	66.600
High resolution limit [Å]	1.320
Number of reflections	84175

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6		PROTEIN FIRST INCUBATED WITH 80 UM 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-CELLOTRIOSIDE (DNP-2F-G3)4 IN 10 MM SODIUM MES, PH 6.0. ALIQUOTS WERE TAKEN AT REGULAR TIME INTERVALS AND CONCENTRATED FOR CRYSTALLISATION IN THE PRESENCE OF 1 MM FRESH DNP-2F-G3 ADDED TO THE CRYSTALLISATION DROPS. CRYSTALLISATION CONDITION: 0.1 M MES (PH 6.0), 20% MONOMETHYL ETHER PEG 5000, 0.01 M COCL2, 12% GLYCEROL.