6CS9

Crystal structure of human beta-defensin 2 in complex with PIP2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	32.871, 25.538, 40.170
Unit cell angles	90.00, 98.64, 90.00

Refinement procedure

Resolution	39.714 - 1.850
R-factor	0.1964
Rwork	0.195
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fd4
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.710	39.710	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.068	0.032	0.783
Rmeas	0.081	0.040	1.010
Rpim	0.043	0.023	0.623
Total number of observations	20208	199	742
Number of reflections	5703	63	300
<I/σ(I)>	10.5	27.7	1.1
Completeness [%]	98.4	99	87
Redundancy	3.5	3.2	2.5
CC(1/2)	0.997	0.998	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.38	293.15	0.697M Sodium-malonate-malonic acid, 0.1M glycine-glycine, pH 8.38