8U6C

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)acetamide (JLJ732), 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	223.695, 67.779, 103.421
Unit cell angles	90.00, 107.97, 90.00

Refinement procedure

Resolution	37.120 - 2.700
R-factor	0.2343
Rwork	0.233
R-free	0.26770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.712
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]	106.390	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.135	1.920
Rmeas	0.147	2.068
Rpim	0.055	0.763
Total number of observations	279991	42538
Number of reflections	40605	5907
<I/σ(I)>	8.6	1.2
Completeness [%]	99.9
Redundancy	6.9	7.2
CC(1/2)	0.996	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	50 mM MES pH 5.0, 14% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine