8FCE

HIV-1 Reverse Transcriptase in complex with 7-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	2019-08-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	118.843, 154.638, 153.447
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.110 - 2.770
R-factor	0.2036
Rwork	0.200
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.071
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]	47.300	2.890
High resolution limit [Å]	2.770	2.770
Number of reflections	36293	4371
<I/σ(I)>	13.4	2.3
Completeness [%]	100.0
Redundancy	13
CC(1/2)	0.998	0.761

Crystallization Conditions

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