8U6Q

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-oxo-3-(pyrrolidin-1-yl)propoxy)phenoxy)indolizine-2-carbonitrile (JLJ755), 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	2023-06-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	225.702, 69.517, 105.454
Unit cell angles	90.00, 106.15, 90.00

Refinement procedure

Resolution	39.640 - 2.550
R-factor	0.2272
Rwork	0.226
R-free	0.27030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.966
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]	108.398	2.596
High resolution limit [Å]	2.550	2.550
Rmerge	0.800	2.383
Rmeas	0.095	2.790
Rpim	0.035	1.450
Number of reflections	51420	2564
<I/σ(I)>	11.2
Completeness [%]	99.9	100
Redundancy	6.8	7.1
CC(1/2)	0.998	0.347

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	277	50 mM Imidazole pH 6.3, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine