1QI2

ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE TETRAGONAL CRYSTAL FORM IN COMPLEX WITH 2',4'-DINITROPHENYL 2-DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-12-01
Detector	MARRESEARCH
Spacegroup name	P 43 21 2
Unit cell lengths	74.540, 74.540, 135.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.750
R-factor	0.17
Rwork	0.177
R-free	0.21000
Structure solution method	OTHER
RMSD bond length	0.007
RMSD bond angle	0.022
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.049	0.328
Number of reflections	35426
<I/σ(I)>	34.7	6.3
Completeness [%]	94.4	96.3
Redundancy	6.7	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7	100 *	PROTEIN (20MGML-1) WAS CRYSTALLISED FROM 28% PEG400 AS PRECIPITANT, 100MM TRIETHANOLAMINE AT PH 7.0 AS BUFFER AND 200 MM CACL2. THE CRYSTALS WERE SOAKED 18H WITH SOME POWDER OF 2-FLUORO- CELLOTRIOSE, pH 7.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG400	28 (%)
2	1	reservoir	triehanolamine	100 (mM)
3	1	reservoir	calcium chloride	200 (mM)