1W2U

X-RAY CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMICOLA GRISEA CEL12A IN COMPLEX WITH A SOAKED THIO 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	2002-02-22
Detector	ADSC CCD
Spacegroup name	P 43 21 2
Unit cell lengths	49.345, 49.345, 165.962
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.260 - 1.520
R-factor	0.144
Rwork	0.143
R-free	0.17900
Structure solution method	OTHER
RMSD bond length	0.009
RMSD bond angle	1.354
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.260	1.520
High resolution limit [Å]	1.520	1.500
Rmerge	0.088	0.316
Number of reflections	32667
<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