1GZL

Crystal structure of C14linkmid/IQN17: a cross-linked inhibitor of HIV-1 entry bound to the gp41 hydrophobic 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	2000-06-19
Detector	ADSC CCD
Spacegroup name	P 63
Unit cell lengths	38.358, 38.358, 169.695
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 * - 1.860 *
R-factor	0.208
Rwork	0.208
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UNBOUND IQN17 AND A MODEL OF C14LINKMID BOUND TO THE HYDROPHOBIC POCKET
RMSD bond length	0.009
RMSD bond angle	15.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.860 *	1.800
Rmerge	0.044 *	0.150 *
Total number of observations	59821 *
Number of reflections	11190 *
<I/σ(I)>	13.6	7.2
Completeness [%]	94.3 *	80.2 *
Redundancy	5	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.6		16% ISOPROPANOL, 0.1 M TRIS, PH 8.6, 1 M (NH4)2SO4

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	1.2 (mM)
2	1	reservoir	isopropanol	16 (%)
3	1	reservoir	Tris	0.1 (M)	pH8.6
4	1	reservoir	ammonium sulfate	1 (M)