6X4F

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	162.000, 73.710, 108.480
Unit cell angles	90.00, 100.01, 90.00

Refinement procedure

Resolution	43.126 - 2.720
R-factor	0.224
Rwork	0.223
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ter
RMSD bond length	0.002
RMSD bond angle	0.497
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.126	43.126	2.790
High resolution limit [Å]	2.720	12.160	2.720
Rmerge	0.060	0.021	0.610
Rmeas	0.071	0.025	0.710
Total number of observations	125248
Number of reflections	33969	393	2529
<I/σ(I)>	16.14	40.51	2.32
Completeness [%]	99.5	94	99.9
Redundancy	3.687	3.445	3.779
CC(1/2)	0.998	0.999	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine