8FCD

HIV-1 Reverse Transcriptase in complex with 6-membered bicyclic core NNRTI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	170
Detector technology	PIXEL
Collection date	2019-08-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	119.749, 155.234, 155.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.410 - 2.570
R-factor	0.1896
Rwork	0.188
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.217
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.500	2.660
High resolution limit [Å]	2.570	2.570
Number of reflections	46280	4511
<I/σ(I)>	14.5	2.2
Completeness [%]	100.0
Redundancy	13.2
CC(1/2)	0.998	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.9M K/Na tartrate 100mM MEX pH 6.0