3IG1

HIV-1 Reverse Transcriptase with the Inhibitor beta-Thujaplicinol Bound at the RNase H Active Site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.08
Spacegroup name	C 1 2 1
Unit cell lengths	164.057, 71.300, 108.541
Unit cell angles	90.00, 105.13, 90.00

Refinement procedure

Resolution	33.750 - 2.800
R-factor	0.238
Rwork	0.238
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dlo
RMSD bond length	0.008
RMSD bond angle	1.700
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	28769
<I/σ(I)>	15.3
Completeness [%]	94.3	77.2
Redundancy	2.7	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	277	50 mM Bicine pH 8.2, 45 mM Ammonium Sulfate, 15 mM Manganese Sulfate, 10 mM Spermine, 5 mM Taurine, 2% PEG 400, 10% PEG 8000 Combined with equal volume of: 10 mM Tris pH 8.0, 75 mM NaCl, 3.5% DMSO, 0.86 mM b-Thujaplicinol, 0.17 mM Reverse Transcriptase, VAPOR DIFFUSION, HANGING DROP, temperature 277K