2NLS

Human beta-defensin-1 (Mutant Gln24Ala)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97947
Spacegroup name	P 21 21 21
Unit cell lengths	18.810, 20.320, 75.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 0.980
R-factor	0.106
Rwork	0.105
R-free	0.12400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ijv
RMSD bond length	0.019
RMSD bond angle	1.821
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.020
High resolution limit [Å]	0.980	2.110	0.980
Rmerge	0.072	0.055	0.209
Number of reflections	16514
<I/σ(I)>	27
Completeness [%]	95.2	98.7	69.5
Redundancy	6.1	6.4	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	ISO-PROPANOL, SODIUM CITRATE, HEPES-NA, pH 7.5, vapor diffusion, temperature 293K