8U6B

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)acrylamide (JLJ731), 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	2022-08-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	162.242, 73.844, 108.782
Unit cell angles	90.00, 100.42, 90.00

Refinement procedure

Resolution	79.780 - 2.350
R-factor	0.2321
Rwork	0.230
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.685
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]	106.990	2.470
High resolution limit [Å]	2.350	2.350
Rmerge	0.106	1.637
Rmeas	0.115	1.762
Rpim	0.043	0.647
Total number of observations	365297	56100
Number of reflections	52318	7698
<I/σ(I)>	9.5	1.2
Completeness [%]	98.3
Redundancy	7	7.3
CC(1/2)	0.997	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	50 mM MES pH 5.5, 21.5% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine