1OM0

crystal structure of xylanase inhibitor protein (XIP-I) from wheat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-02-01
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 43 21 2
Unit cell lengths	58.475, 58.475, 191.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 * - 1.800
R-factor	0.197
Rwork	0.197
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hvm
RMSD bond length	0.006 *
RMSD bond angle	1.340 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.074 *	0.245 *
Number of reflections	31670
<I/σ(I)>	11.2	2.3
Completeness [%]	99.1	99.5
Redundancy	4.7	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5 *	20 *	PEG 4000, LiCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3.6 (mg/ml)
2	1	drop	MES	50 (mM)	pH5.5
3	1	reservoir	Tris-HCl	0.1 (M)
4	1	reservoir	PEG4000	28 (%)
5	1	reservoir		0.2 (M)