2CKS

X-RAY CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THERMOBIFIDA FUSCA ENDOGLUCANASE CEL5A (E5)

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	2002-09-28
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	48.888, 70.970, 75.624
Unit cell angles	90.00, 94.05, 90.00

Refinement procedure

Resolution	42.260 - 1.600
R-factor	0.142
Rwork	0.142
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	THEORETICAL MODEL PRODUCED BY SWISS-MODEL
RMSD bond length	0.007
RMSD bond angle	1.134
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.300	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.080	0.270
Number of reflections	67888
<I/σ(I)>	15.1	4.1
Completeness [%]	99.8	99.8
Redundancy	4	3.4

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