8STR

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	80
Detector technology	PIXEL
Collection date	2015-09-10
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54187
Spacegroup name	C 1 2 1
Unit cell lengths	161.730, 74.040, 107.830
Unit cell angles	90.00, 99.09, 90.00

Refinement procedure

Resolution	39.920 - 2.770
R-factor	0.2416
Rwork	0.240
R-free	0.26790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.461
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.380	12.390	2.840
High resolution limit [Å]	2.770	8.760	2.770
Rmerge	0.047	0.025	0.524
Rmeas	0.054	0.028	0.610
Number of reflections	32164	681	2375
<I/σ(I)>	19.87		3.6
Completeness [%]	99.6		99.81
Redundancy	3.9		3.8
CC(1/2)	0.990	1.000	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	50 mM MES/Imidazole/HEPES pH 6.0-7.0, 16-20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine
1	VAPOR DIFFUSION, HANGING DROP		277	50 mM MES/Imidazole/HEPES pH 6.0-7.0, 16-20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine