7SO2

Crystal Structure of HIV-1 Reverse Transcriptase Y181C Variant 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	161.105, 73.101, 107.820
Unit cell angles	90.00, 99.63, 90.00

Refinement procedure

Resolution	42.880 - 3.089
R-factor	0.2304
Rwork	0.228
R-free	0.28170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zd1
RMSD bond length	0.003
RMSD bond angle	0.649
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	3.150
High resolution limit [Å]	3.089	8.400	3.089
Rmerge	0.087	0.051	0.515
Number of reflections	22651	1155	1130
<I/σ(I)>	11.5
Completeness [%]	99.6	96.2	98.9
Redundancy	3.6	3.5	3.4

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