1F9O

Crystal structure of the cellulase Cel48F from C. Cellulolyticum with the thiooligosaccharide inhibitor PIPS-IG3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	1997-04-08
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	61.600, 84.570, 121.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.960 - 2.500
R-factor	0.179
Rwork	0.179
R-free	0.24300
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	X-PLOR
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.960	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.082	0.277
Number of reflections	21271
<I/σ(I)>	7.2
Completeness [%]	99.6	98.3
Redundancy	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293 *	PEG 4000, HEPES, Calcium chloride, Thiooligosaccharide, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	drop	substrate/inhibitor	4 (mM)
3	1	drop	IG4	2 (mM)
4	1	reservoir		0.5 (M )	or 0.3M