5DT1

Crystal structure of human Fab CAP256-VRC26.25, a potent V1V2-directed HIV-1 broadly neutralizing antibody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 2 21
Unit cell lengths	77.016, 77.027, 85.227
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.614 - 1.954
R-factor	0.1716
Rwork	0.169
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4od1
RMSD bond length	0.007
RMSD bond angle	0.889
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.614	50.000	2.040
High resolution limit [Å]	1.954	4.240	1.970
Rmerge	0.114	0.076	0.329
Rmeas	0.125	0.082	0.436
Rpim	0.049	0.031	0.283
Total number of observations	179032
Number of reflections	33667
<I/σ(I)>	10.2
Completeness [%]	90.8	99.8	50.4
Redundancy	5.3	7	1.6
CC(1/2)		0.993	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	Crystals grown in a reservoir solution of 23% PEG 8000 and 0.1M HEPES pH 7.5 and flash frozen in liquid nitrogen with 20% PEG 400 as a cryoprotectant