3MOD

Crystal structure of the neutralizing HIV antibody 2F5 Fab fragment (recombinantly produced IgG) with 11 aa gp41 MPER-derived peptide

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
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	58.826, 64.434, 178.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.400 - 2.200
R-factor	0.1861
Rwork	0.184
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tjh
RMSD bond length	0.026
RMSD bond angle	1.298
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: dev_271))

Data quality characteristics

	Overall
Low resolution limit [Å]	43.400
High resolution limit [Å]	2.200
Rmerge	0.076
Number of reflections	34923
<I/σ(I)>	11.4
Completeness [%]	98.6
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	298	20% isopropanol, 20% PEG 4000, 0.1 M Na citrate pH 5.6. Drop = 0.5 uL protein + 0.35 uL reservoir., VAPOR DIFFUSION, temperature 298K