8U6A

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (JLJ729), a non-nucleoside inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	162.902, 73.806, 108.449
Unit cell angles	90.00, 100.16, 90.00

Refinement procedure

Resolution	106.750 - 2.370
R-factor	0.2462
Rwork	0.245
R-free	0.27060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.718
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]	106.750	2.440
High resolution limit [Å]	2.370	2.370
Rmerge	0.057	1.504
Rmeas	0.065	1.716
Rpim	0.030	0.808
Total number of observations	234246	20138
Number of reflections	51110	4441
<I/σ(I)>	15.7	1.1
Completeness [%]	99.0
Redundancy	4.6	4.5
CC(1/2)	0.997	0.365

Crystallization Conditions

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