5MP6

Structure of the Unliganded Fab from HIV-1 Neutralizing Antibody CAP248-2B that Binds to the gp120 C-terminus - gp41 Interface, at two Angstrom resolution.

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	2014-06-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	73.003, 85.903, 126.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.739 - 1.959
R-factor	0.1992
Rwork	0.198
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4QHK and 3B2U
RMSD bond length	0.004
RMSD bond angle	0.798
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.106	0.088	0.679
Rmeas	0.115	0.096	0.744
Rpim	0.043	0.036	0.300
Total number of observations	414268
Number of reflections	57572
<I/σ(I)>	6.7
Completeness [%]	99.9	99.3	99.9
Redundancy	7.2	6.9	5.7
CC(1/2)		0.987	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	10.25% PEG4000 87.5 mM ammonium sulphate Cryoprotectant: 25% PEG400