8U6F

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy)ethyl)-N-methylacrylamide (JLJ742), a non-nucleoside inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	162.969, 74.363, 109.503
Unit cell angles	90.00, 99.89, 90.00

Refinement procedure

Resolution	35.960 - 2.690
R-factor	0.2375
Rwork	0.235
R-free	0.28420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.143
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.273	2.732
High resolution limit [Å]	2.686	2.686
Rmerge	0.093	1.651
Rmeas	0.116	2.066
Rpim	0.068	1.225
Number of reflections	36257	1809
<I/σ(I)>	9.9
Completeness [%]	99.9	100
Redundancy	5.2
CC(1/2)	0.997	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	50 mM Imidazole pH 6.5, 15% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine