8DXM

HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromophenol at the Knuckles 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	162.512, 72.969, 109.422
Unit cell angles	90.00, 100.60, 90.00

Refinement procedure

Resolution	42.150 - 1.990
R-factor	0.1974
Rwork	0.197
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.007
RMSD bond angle	1.115
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]	1.990	5.430	2.000
Rmerge	0.054	0.037	0.471
Rmeas	0.063	0.043	0.550
Rpim	0.032	0.021	0.280
Number of reflections	85462	4416	4254
<I/σ(I)>	11.1
Completeness [%]	99.9	99.8	100
Redundancy	3.7	3.7	3.7
CC(1/2)		0.998	0.837

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