1KFG

The X-ray Crystal Structure of Cel9G from Clostridium cellulolyticum complexed with a Thio-Oligosaccharide Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-03-01
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	57.040, 57.730, 86.630
Unit cell angles	93.86, 100.83, 99.54

Refinement procedure

Resolution	50.000 * - 1.900
R-factor	0.1671
Rwork	0.167
R-free	0.20400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1g87
RMSD bond length	0.010
RMSD bond angle	23.100 *
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	1.960
High resolution limit [Å]	1.900	1.900
Rmerge	0.048 *	0.199 *
Number of reflections	270109 *
<I/σ(I)>	18.2	4.8
Completeness [%]	88.7 *	87.4 *
Redundancy	2.6 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	17 *	Peg 4000, Tris, MgAcO, Isopropanol, Glycerol, pH 8.4, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	25 (%)
2	1	reservoir	Tris-HCl	100 (mM)	pH8.4
3	1	reservoir	magnesium acetate	100 (mM)
4	1	reservoir	isopropanol	5 (%)
5	1	reservoir	glycerol	15 (%)
6	1	drop	protein	6.25 (mg/ml)