8FE8

Crystal Structure of HIV-1 RT in Complex with the non-nucleoside inhibitor 18b1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03317
Spacegroup name	C 1 2 1
Unit cell lengths	162.076, 72.613, 108.426
Unit cell angles	90.00, 99.85, 90.00

Refinement procedure

Resolution	29.640 - 2.500
R-factor	0.2382
Rwork	0.236
R-free	0.27710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.567
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.640	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.291
Rmeas	0.306	15.493
Rpim	0.093	4.845
Number of reflections	43179	4507
<I/σ(I)>	9.4	1.1
Completeness [%]	99.9	99.8
Redundancy	21.1	21
CC(1/2)	0.984	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	10%(v/v) PEG 8000, 4%(v/v) PEG 400, 100 mM MES pH 6.3-6.6, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine