7SO1

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564)

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	2013-10-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	162.030, 73.400, 108.525
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	38.037 - 2.727
R-factor	0.2191
Rwork	0.217
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zd1
RMSD bond length	0.003
RMSD bond angle	0.667
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.740
High resolution limit [Å]	2.690	7.050	2.690
Rmerge	0.122	0.074	0.333
Total number of observations	121878
Number of reflections	33088	1813	482
<I/σ(I)>	14.9
Completeness [%]	85.7	89.4	25.7
Redundancy	3.7	3.3	2.6

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