7B4V

Broadly neutralizing DARPin bnD.2 in complex with the HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	50.630, 69.340, 69.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.235 - 1.400
R-factor	0.1662
Rwork	0.165
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house model
RMSD bond length	0.004
RMSD bond angle	0.675
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.235	49.235	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.163	0.050	2.186
Rmeas	0.170	0.052	2.278
Total number of observations	627203
Number of reflections	49189	632	3585
<I/σ(I)>	9.77	37.2	1.39
Completeness [%]	100.0	100	100
Redundancy	12.751	12.236	12.69
CC(1/2)	0.998	0.999	0.447

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277.15	0.2 M Magnesium chloride hexahydrate, 0.1 M TRIS hydrochloride pH8.5, 30% w/v Polyethylene glycol 4,000