1FD4

HUMAN BETA-DEFENSIN 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	100
Detector technology	CCD
Collection date	1999-10-02
Detector	ADSC
Spacegroup name	P 1 21 1
Unit cell lengths	54.525, 79.950, 74.271
Unit cell angles	90.00, 105.30, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.1876
Rwork	0.188
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HUMAN BETA-DEFESIN-2
RMSD bond length	0.006 *
RMSD bond angle	0.020
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.043	0.273
Total number of observations	165583 *
Number of reflections	65644
<I/σ(I)>	24.2	4.7
Completeness [%]	97.1 *	96.3
Redundancy	2.4	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298.15	used macroseeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	20 (%)
2	1	reservoir	Tris-HCl	0.066 (M)
3	1	reservoir		0.133 (M)