3V81

Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and the nonnucleoside inhibitor nevirapine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-13
Detector	ADSC QUANTUM 270
Wavelength(s)	0.918
Spacegroup name	P 1 21 1
Unit cell lengths	89.822, 132.052, 142.732
Unit cell angles	90.00, 100.84, 90.00

Refinement procedure

Resolution	38.413 - 2.850
R-factor	0.252
Rwork	0.251
R-free	0.29800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v6d
RMSD bond length	0.010
RMSD bond angle	1.337
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.900
High resolution limit [Å]	2.850	7.720	2.850
Rmerge	0.090	0.055	0.618
Number of reflections	75389
<I/σ(I)>	10.1
Completeness [%]	99.0	92.1	97.7
Redundancy	3.6	4	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.8	277	PEG 8000, ammonium sulfate, sucrose, glycerol, magnesium chloride, Bis-Tris propane , pH 6.8, VAPOR DIFFUSION, temperature 277K