5VGJ

Crystal Structure of the Human Fab VRC38.01, an HIV-1 V1V2-Directed Neutralizing Antibody Isolated from Donor N90, bound to a scaffolded WITO V1V2 domain

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	2015-07-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	106.572, 106.572, 129.857
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.614 - 3.456
R-factor	0.2172
Rwork	0.214
R-free	0.27330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ewi
RMSD bond length	0.003
RMSD bond angle	0.632
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2776: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.530
High resolution limit [Å]	3.450	8.500	3.450
Rmerge	0.209	0.218	0.318
Rmeas	0.240	0.247	0.427
Rpim	0.115	0.115	0.284
Number of reflections	10463		392
<I/σ(I)>	10.2
Completeness [%]	90.7	98.2	52.3
Redundancy	3.1	4.2	1.4
CC(1/2)		0.934	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	27% isopropanol, 0.1M imidazole pH 6.5 and 10% PEG8000 were flash-frozen in liquid nitrogen in mother liquor supplemented with 20% 2-methyl-2,4-pentanedial (MPD).