8DX2

HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites

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	161.918, 73.261, 109.247
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	38.050 - 2.000
R-factor	0.1898
Rwork	0.188
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.009
RMSD bond angle	0.990
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.076	0.054	0.578
Rmeas	0.092	0.065	0.707
Rpim	0.051	0.036	0.399
Number of reflections	85019	4349	3981
<I/σ(I)>	9.6
Completeness [%]	98.0	98.1	93.2
Redundancy	3.1	3.1	2.9
CC(1/2)		0.987	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING 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