1UU6

X-RAY CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMICOLA GRISEA CEL12A IN COMPLEX WITH A SOAKED CELLOPENTAOSE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2001-10-05
Detector	ADSC CCD
Spacegroup name	P 43 21 2
Unit cell lengths	49.340, 49.340, 166.061
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.260 - 1.400
R-factor	0.148
Rwork	0.147
R-free	0.16800
Structure solution method	OTHER
RMSD bond length	0.008
RMSD bond angle	1.336
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.258	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.088	0.316
Number of reflections	41450
<I/σ(I)>	20.4	13.8
Completeness [%]	99.7	99.2
Redundancy	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		3.1		CRYSTALS GREW FROM A PROTEIN STOCK SOLUTION CONTAINING 1MG/ML PROTEIN IN 0.05 M BIS TRIS PROPANE AND 0.05 M AMMONIUM ACETATE, PH 8. CRYSTALS WERE CRYOPROTECTED IN UNBUFFERED 50% MME PEG 2000