9MXB

Crystal Structure of WT HIV-1 Reverse Transcriptase in Complex with 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy] phenoxy}naphthalene-2-carbonitrile (JLJ648), a non-nucleoside inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979338
Spacegroup name	C 1 2 1
Unit cell lengths	224.074, 69.566, 104.949
Unit cell angles	90.00, 106.08, 90.00

Refinement procedure

Resolution	33.630 - 2.370
R-factor	0.254
Rwork	0.253
R-free	0.27470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.537
Data reduction software	XDS (Jun 30, 2023 (BUILT 20230630))
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.630	2.490
High resolution limit [Å]	2.370	2.370
Rmerge	0.064	2.588
Rmeas	0.069	2.786
Rpim	0.026	1.026
Total number of observations	446532	66879
Number of reflections	63659	9286
<I/σ(I)>	13.9	0.8
Completeness [%]	100.0
Redundancy	7	7.2
CC(1/2)	0.999	0.493

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	50 mM Citric Acid pH 5.5, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine