7SNP

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-(2-morpholinoethoxy)phenoxy)phenyl)acrylonitrile (JLJ530)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	80
Detector technology	CCD
Collection date	2012-08-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	224.820, 69.048, 104.337
Unit cell angles	90.00, 106.29, 90.00

Refinement procedure

Resolution	36.597 - 2.890
R-factor	0.2272
Rwork	0.224
R-free	0.27190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h4m
RMSD bond length	0.005
RMSD bond angle	0.923
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.597	2.950
High resolution limit [Å]	2.890	2.890
Rmerge	0.100
Rmeas		0.588
Number of reflections	34585	1642
<I/σ(I)>	17.4
Completeness [%]	99.4
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277.15	18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5