1H0I

Complex of a chitinase with the natural product cyclopentapeptide argifin from Gliocladium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	113
Detector technology	CCD
Collection date	2001-04-15
Detector	ADSC
Spacegroup name	P 21 21 21
Unit cell lengths	55.767, 103.908, 186.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 * - 2.000
R-factor	0.192
Rwork	0.192
R-free	0.23100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e15
RMSD bond length	0.008
RMSD bond angle	1.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.094	0.341
Total number of observations	234279 *
Number of reflections	72253	6453 *
<I/σ(I)>	6.3	3.1
Completeness [%]	96.9	88
Redundancy	3.2	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.6 *		van Aalten, D.M.F., (2000) Proc. Natl. Acad. Sci. U.S.A., 97, 5842. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	citrate	50 (mM)
3	1	reservoir		0.5 (M)
4	1	reservoir	ammonium sulfate	0.25 (M)