1E6R

Chitinase B from Serratia marcescens wildtype in complex with inhibitor allosamidin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2000-05-12
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	55.476, 103.427, 185.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.900 - 2.500
R-factor	0.198
Rwork	0.198
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e15
RMSD bond length	0.007
RMSD bond angle	23.500 *
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]	25.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.109	0.426
Total number of observations	139537 *
Number of reflections	37616 *	3679 *
<I/σ(I)>	8.9	2.9
Completeness [%]	99.8	99.9
Redundancy	3.7	3.9

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)