8U6D

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy)ethyl)-N-methylacrylamide (JLJ736), 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	2022-07-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	162.651, 73.629, 109.303
Unit cell angles	90.00, 100.13, 90.00

Refinement procedure

Resolution	35.220 - 2.330
R-factor	0.23
Rwork	0.228
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.008
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]	80.060	2.460
High resolution limit [Å]	2.330	2.330
Rmerge	0.106	1.786
Rmeas	0.115	1.922
Rpim	0.043	0.706
Total number of observations	380742	57590
Number of reflections	54256	7868
<I/σ(I)>	10.8	1.2
Completeness [%]	100.0
Redundancy	7	7.3
CC(1/2)	0.998	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	50 mM MES pH 5.0, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine