3RU8

Structure of an HIV epitope scaffold in complex with neutralizing antibody b12 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Detector technology	CCD
Collection date	2010-07-29
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	90.453, 93.097, 94.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.230 - 2.070
R-factor	0.1696
Rwork	0.168
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb entries 2BOD 2ny7
RMSD bond length	0.009
RMSD bond angle	1.166
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.110
High resolution limit [Å]	2.070	5.620	2.070
Rmerge	0.103	0.052	0.340
Number of reflections	49114
<I/σ(I)>	12.7
Completeness [%]	99.7	98.9	95.3
Redundancy	5.8	5.5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	18% PEG-3350, 0.22M potassium nitrate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K