1OCQ

COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHEARANS AT 1.08 ANGSTROM RESOLUTION with cellobio-derived isofagomine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-01-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	55.023, 69.677, 76.899
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 * - 1.080
R-factor	0.115
Rwork	0.115
R-free	0.12700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENTR 6A3H
RMSD bond length	0.016
RMSD bond angle	1.660 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.100
High resolution limit [Å]	1.080	1.080
Rmerge	0.070	0.277 *
Number of reflections	126591
<I/σ(I)>	17.3	3.8
Completeness [%]	99.7	99.9
Redundancy	4.3	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	5 *		PROTEIN WAS USED AT A CONCENTRATION OF 10MG/ML. IT WAS INCUBATED WITH 5MM CELLOBIO-DERIVED ISOFAGOMINE FOR AN HOUR PRIOR CRYSTALLISATION. THE VAPOR DIFFUSION METHOD WAS USED. 1.3 M AMMONIUM SULPHATE WERE USED AS PRECIPITANT. 20 % GLYCEROL WAS ADDED FOR CRYOPROTECTION, pH 5.20

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	10 (mg/ml)
2	1	2	ammonium sulfate	1.3 (M)	pH5.0