2Q3I

Crystal structure of the D10-P3/IQN17 complex: a D-peptide inhibitor of HIV-1 entry bound to the GP41 coiled-coil pocket

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2000-03-31
Detector	ADSC QUANTUM
Wavelength(s)	0.979
Spacegroup name	P 3 2 1
Unit cell lengths	50.702, 50.702, 67.858
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.500
R-factor	0.231
Rwork	0.231
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1czq
RMSD bond length	0.012
RMSD bond angle	1.310
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.048	0.235
Number of reflections	16309
<I/σ(I)>	16.8	4.5
Completeness [%]	97.2	86.8
Redundancy	6.5	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5		10% ETHANOL, 1.5 M SODIUM CHLORIDE, pH 7.5, VAPOR DIFFUSION