5U3O

Crystal Structure of DH511.2_K3 Fab in Complex with HIV-1 gp41 MPER 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	2016-03-19
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	62.721, 101.857, 176.411
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.876 - 1.761
R-factor	0.1622
Rwork	0.161
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5u3l
RMSD bond length	0.005
RMSD bond angle	0.758
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]	30.876	50.000	1.800
High resolution limit [Å]	1.760	4.340	1.760
Rmerge	0.114	0.061	0.596
Rmeas	0.128
Rpim	0.056
Total number of observations	285952
Number of reflections	55786
<I/σ(I)>	9.7
Completeness [%]	98.5	98.9	79.9
Redundancy	5.1	5.3	3.6
CC(1/2)		0.994	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	7% Isopropanol, 20% PEG 3350, 0.2 M Ammonium citrate pH 4.5