8DXE

HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site

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	2019-04-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	162.226, 72.717, 109.555
Unit cell angles	90.00, 100.51, 90.00

Refinement procedure

Resolution	42.060 - 1.850
R-factor	0.1895
Rwork	0.189
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.013
RMSD bond angle	1.151
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (dev_3051)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.075	0.055	0.594
Rmeas	0.087	0.065	0.698
Rpim	0.045	0.033	0.363
Total number of observations	380131
Number of reflections	106434	5501	5240
<I/σ(I)>	10.1
Completeness [%]	99.7	99.7	99.4
Redundancy	3.6	3.6	3.6
CC(1/2)		0.976	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	10-12% PEG 8000, 4% PEG 400, 100 mM imidazole pH 6.4-6.6, 15 mM MgSO4, 100 mM amm sulfate, 5 mM TCEP