6UL5

Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03
Spacegroup name	C 1 2 1
Unit cell lengths	162.488, 73.068, 109.085
Unit cell angles	90.00, 100.29, 90.00

Refinement procedure

Resolution	41.270 - 2.230
R-factor	0.2118
Rwork	0.211
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.004
RMSD bond angle	0.717
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_3051)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.230	2.230
Rmerge	0.123	0.642
Rmeas	0.131	0.759
Rpim	0.042	0.461
Number of reflections	59921	2520
<I/σ(I)>	13.32	1.44
Completeness [%]	98.3	83.1
Redundancy	7.4	2.2
CC(1/2)	1.000	0.221

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	277	10%(v/v) PEG 8000, 4%(v/v) PEG 400, 100 mM MES pH 6.3, 10 mM spermine, 15 mM MgSO4, 100 mM ammonium sulfate, and 5 mM tris(2-carboxyethyl)phosphine