5C42

Crystal Structure of HIV-1 Reverse Transcriptase (K101P) Variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	80
Detector technology	CCD
Collection date	2014-06-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	224.198, 69.008, 104.283
Unit cell angles	90.00, 106.49, 90.00

Refinement procedure

Resolution	38.223 - 3.500
R-factor	0.2474
Rwork	0.244
R-free	0.28230
RMSD bond length	0.003
RMSD bond angle	0.876
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.560
High resolution limit [Å]	3.500	3.500
Rmerge		0.603
Number of reflections	23862
<I/σ(I)>	24.1	1.94
Completeness [%]	100.0	100
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	co-crystallization; 15% PEG 8000 (50% (w/v)), in pH 7.0 solution (0.125 M HEPES, 0.0125 M spermine-HCl, 0.04 M magnesium sulfate, 0.04 M ammonium sulfate)