4ORG

Crystal structure of human Fab CAP256-VRC26.04, a potent V1V2-directed HIV-1 neutralizing antibody

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	2013-04-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	68.023, 85.471, 103.274
Unit cell angles	97.90, 107.72, 91.67

Refinement procedure

Resolution	35.629 - 3.121
R-factor	0.2755
Rwork	0.275
R-free	0.28860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ocw
RMSD bond length	0.003
RMSD bond angle	0.726
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.204	3.260	3.200
High resolution limit [Å]	3.121	3.200	3.121
Rmerge	0.139	0.380	0.391
Number of reflections	36109
<I/σ(I)>	5.7	1.9	1.84
Completeness [%]	95.9	83.8	79.6
Redundancy	1.9	1.8	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	14% PEG3350, 25% isopropanol, 0.1 M Tris, pH 8.0, cryoprotectant: 20% ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 293K