5VQS

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), 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	2017-02-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	222.849, 67.966, 103.670
Unit cell angles	90.00, 107.64, 90.00

Refinement procedure

Resolution	41.145 - 2.504
R-factor	0.2223
Rwork	0.222
R-free	0.24190
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4we1
RMSD bond length	0.002
RMSD bond angle	0.512
Data reduction software	HKL-2000 (714)
Data scaling software	HKL-2000 (714)
Phasing software	PHENIX (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.070	0.025	0.537
Rmeas	0.082	0.030	0.623
Rpim	0.042	0.015	0.316
Number of reflections	51113
<I/σ(I)>	11.3
Completeness [%]	99.9	99.3	99.7
Redundancy	3.8	3.6	3.8
CC(1/2)		0.997	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	50 mM MES pH 6.0, 14% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine