8FFX

Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 19980

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	161.952, 73.377, 107.966
Unit cell angles	90.00, 100.05, 90.00

Refinement procedure

Resolution	48.290 - 2.420
R-factor	0.2159
Rwork	0.214
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.694
Data reduction software	autoXDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.290	2.507
High resolution limit [Å]	2.420	2.420
Rmerge	0.088
Rmeas	0.124
Rpim	0.088
Number of reflections	47666	4692
<I/σ(I)>	9.75	1.62
Completeness [%]	99.0	95.54
Redundancy	2	2
CC(1/2)	0.425	0.288

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 imidazole pH 6.6, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine