3MLS

Crystal structure of anti-HIV-1 V3 mAb 2557 Fab in complex with a HIV-1 gp120 V3 mimotope

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-13
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9809
Spacegroup name	C 1 2 1
Unit cell lengths	168.746, 43.051, 274.341
Unit cell angles	90.00, 94.20, 90.00

Refinement procedure

Resolution	50.000 - 2.500
Rwork	0.216
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.391
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	500.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.078	0.047	0.318
Number of reflections	63477
<I/σ(I)>	9.6
Completeness [%]	90.9	97.1	70.7
Redundancy	4.1	4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	17% PEG4K, 8.5% 2-Propanol, 85mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K