7SO3

Crystal Structure of HIV-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564)

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	2013-10-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	162.597, 73.870, 108.435
Unit cell angles	90.00, 101.56, 90.00

Refinement procedure

Resolution	43.116 - 2.767
R-factor	0.226
Rwork	0.223
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zd1
RMSD bond length	0.004
RMSD bond angle	0.863
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.114	0.068	0.520
Total number of observations	109995
Number of reflections	31488	1539	1527
<I/σ(I)>	12.3
Completeness [%]	97.7	91.3	95.6
Redundancy	3.5	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277.15	18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5