8DXG

HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-(trifluoromethyl)pyridin-2-ol at W24 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 S 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	162.623, 73.003, 109.791
Unit cell angles	90.00, 100.56, 90.00

Refinement procedure

Resolution	38.090 - 2.100
R-factor	0.202
Rwork	0.201
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.101	0.070	0.698
Rmeas	0.118	0.081	0.824
Rpim	0.061	0.041	0.431
Total number of observations	257458
Number of reflections	73464	3784	3654
<I/σ(I)>	9.6
Completeness [%]	99.9	99.6	99.8
Redundancy	3.5	3.6	3.4
CC(1/2)		0.991	0.660

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