8DXL

HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole 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	162.318, 73.314, 109.398
Unit cell angles	90.00, 100.62, 90.00

Refinement procedure

Resolution	41.200 - 2.250
R-factor	0.1832
Rwork	0.182
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.013
RMSD bond angle	1.472
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	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.096	0.061	0.531
Rmeas	0.108	0.067	0.639
Rpim	0.049	0.027	0.346
Total number of observations	218359
Number of reflections	57443	3093	2685
<I/σ(I)>	14.9
Completeness [%]	95.9	99.6	89.8
Redundancy	3.8	5.2	2.5
CC(1/2)		0.996	0.201

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