1Q1J

Crystal Structure Analysis of anti-HIV-1 Fab 447-52D in complex with V3 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-07-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9840
Spacegroup name	P 1 21 1
Unit cell lengths	76.673, 74.903, 100.047
Unit cell angles	90.00, 100.57, 90.00

Refinement procedure

Resolution	30.000 * - 2.500
R-factor	0.2501
Rwork	0.250
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8fab
RMSD bond length	0.007
RMSD bond angle	26.800 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.077 *	0.531 *
Total number of observations	67571 *
Number of reflections	35179	1816 *
<I/σ(I)>	13.7	1.9
Completeness [%]	90.7	95.2 *
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	1.23M ammonium sulfate, 0.1M sodium cacodylate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Fab	20 (mg/ml)
2	1	drop	peptide	10 (mg/ml)
3	1	reservoir	ammonium sulfate	1.23 (M)
4	1	reservoir	sodium cacodylate	0.1 (M)	pH6.0