4RBX

Crystal structure of human alpha-defensin 5, HD5 (Glu21Arg mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-31
Detector	PSI PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 65 2 2
Unit cell lengths	41.957, 41.957, 68.025
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.336 - 1.100
R-factor	0.186
Rwork	0.186
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zmp
RMSD bond length	0.011
RMSD bond angle	1.530
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692)/REFMAC 5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.400	1.130
High resolution limit [Å]	1.100	1.100
Rmerge	0.070	0.382
Number of reflections	18233
<I/σ(I)>	34.6	4.5
Completeness [%]	92.4	98.2
Redundancy	28.3	11.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	6.6% PEG 8000, 3.3% Isopropanol, 0.2M Ammonium sulfate and 0.1M Hepes pH7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K