1OC7

D405N mutant of the CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS in complex with methyl-tetrathio-alpha-d-cellopentoside at 1.1 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-10-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	57.504, 60.148, 97.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.100 *
R-factor	0.106
Rwork	0.105
R-free	0.12400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oc5
RMSD bond length	0.017
RMSD bond angle	1.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.06)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.130
High resolution limit [Å]	1.100	1.100
Rmerge	0.053	0.242
Number of reflections	120133
<I/σ(I)>	23.7	5.6
Completeness [%]	95.0 *	91.5
Redundancy	4.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *		PROTEIN WAS CONCENTRATED TO 20 MG/ML IN WATER. CRYSTALLISATION IN 100MM MAGNESIUM ACETATE, 100MM ACETATE BUFFER AT PH 4.6. PRECIPITANT WAS 21% POLYETHYLENE GLYCOL 5000MME AND 5% DIMETHYLFORMAMIDE AS ADDITIVE.THE PROTEIN WAS INCUBATED WITH 1MM OF THE INHIBITOR PRIOR CRYSTALLISATION FOR AT LEAST 1 HOUR.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES	100 (mM)	pH7.0
2	1	reservoir	calcium acetate	200 (mM)
3	1	reservoir	PEG8000	18 (%)