8U6E

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)-N-methylacrylamide (JLJ738), 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	163.370, 74.022, 109.137
Unit cell angles	90.00, 100.32, 90.00

Refinement procedure

Resolution	30.710 - 2.310
R-factor	0.2381
Rwork	0.236
R-free	0.29310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.952
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]	80.365	2.347
High resolution limit [Å]	2.308	2.308
Rmerge	0.099	2.082
Rmeas	0.118	2.432
Rpim	0.063	1.252
Number of reflections	56580	2775
<I/σ(I)>	9.8	0.9
Completeness [%]	100.0	100
Redundancy	6.8
CC(1/2)	0.997	0.371

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	50 mM Imidazole pH 6.0, 17.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine