2CKR

X-RAY CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THERMOBIFIDA FUSCA ENDOGLUCANASE CEL5A (E5) E355Q IN COMPLEX WITH CELLOTETRAOSE

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	2002-09-29
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	49.365, 70.850, 76.278
Unit cell angles	90.00, 93.86, 90.00

Refinement procedure

Resolution	32.110 - 1.770
R-factor	0.1602
Rwork	0.158
R-free	0.19303
Structure solution method	OTHER
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.100	1.820
High resolution limit [Å]	1.770	1.770
Rmerge	0.080	0.410
Number of reflections	50412
<I/σ(I)>	11.7	2.9
Completeness [%]	98.8	99.7
Redundancy	2.3	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2		PROTEIN WAS CRYSTALLISED USING THE HANGING DROP VAPOUR DIFFUSION METHOD BY MIXING 2 MICROLITER OF WELL SOLUTION CONTAINING 10% PEG 8000, 0.1 M HEPES PH 7.0, 0.1 M NA ACETATE, 5MM ZN ACETATE WITH 2 MICROLITER 1MG/ML PROTEIN SOLUTION AND 0.5 MICROLITER OF 20% BENZAMIDINE