8DXH

HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 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	161.999, 72.760, 109.393
Unit cell angles	90.00, 100.59, 90.00

Refinement procedure

Resolution	40.250 - 1.800
R-factor	0.1901
Rwork	0.190
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.015
RMSD bond angle	1.333
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.065	0.047	0.648
Rmeas	0.076	0.055	0.763
Rpim	0.039	0.028	0.397
Total number of observations	413497
Number of reflections	115882	5974	5756
<I/σ(I)>	10.6
Completeness [%]	99.9	99.9	99.9
Redundancy	3.6	3.6	3.4
CC(1/2)		0.992	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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