7RI1

Crystal structure of anti-HIV llama VHH antibody J3 in complex with HIV-1 C1086 gp120

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	2011-06-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 42 21 2
Unit cell lengths	119.090, 119.090, 110.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.200 - 2.550
R-factor	0.1787
Rwork	0.176
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ngb
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.19-4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.102	0.035	0.835
Total number of observations	209127
Number of reflections	31504	1642	1550
<I/σ(I)>	9.7
Completeness [%]	99.1	93	99.8
Redundancy	6.6	5.3	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M OF HEPES BUFFER PH 7.5 AND 1 M OF LITHIUM SULFATE