5U3K

Crystal Structure of DH511.2 Fab in Complex with HIV-1 gp41 MPER 662-683 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
Collection date	2015-07-01
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	109.396, 75.756, 122.630
Unit cell angles	90.00, 94.29, 90.00

Refinement procedure

Resolution	40.762 - 2.637
R-factor	0.2344
Rwork	0.232
R-free	0.28340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.520
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.762	50.000	2.740
High resolution limit [Å]	2.650	5.710	2.650
Rmerge	0.109	0.050	0.516
Rmeas	0.152
Rpim	0.106
Total number of observations	49360
Number of reflections	28726
<I/σ(I)>	6.7
Completeness [%]	96.9	90.8	97.9
Redundancy	1.7	1.8	1.7
CC(1/2)		0.992	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	30% PEG 1500, 10% Isopropanol, 0.1 M CaCl2, 0.1 M Imidazole pH 6.5