1GPF

CHITINASE B FROM SERRATIA MARCESCENS IN COMPLEX WITH INHIBITOR PSAMMAPLIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2000-04-28
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	55.754, 103.588, 186.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 1.850
R-factor	0.2
Rwork	0.200
R-free	0.24600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e15
RMSD bond length	0.012
RMSD bond angle	23.600 *
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]	30.000 *	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.055	0.440
Total number of observations	254155 *
Number of reflections	83126 *	6368 *
<I/σ(I)>	10.8	2.4
Completeness [%]	89.1	69.2
Redundancy	3.9	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.6 *		van Aalten, D.M., (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)