8DXK

HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole 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	2020-12-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	162.471, 72.983, 109.316
Unit cell angles	90.00, 100.69, 90.00

Refinement procedure

Resolution	38.000 - 2.000
R-factor	0.1819
Rwork	0.181
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.009
RMSD bond angle	1.222
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	0.187	0.067	1.863
Rmeas	0.205	0.073	2.091
Rpim	0.081	0.028	0.939
Total number of observations	517817
Number of reflections	85185	4406	4258
<I/σ(I)>	7.3
Completeness [%]	99.9	99.9	99.7
Redundancy	6.1	6.5	4.5
CC(1/2)		0.995	0.309

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