4I2P

Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Detector technology	CCD
Collection date	2010-07-13
Detector	ADSC QUANTUM 270
Spacegroup name	C 1 2 1
Unit cell lengths	162.650, 72.988, 109.599
Unit cell angles	90.00, 100.59, 90.00

Refinement procedure

Resolution	41.294 - 2.296
R-factor	0.2175
Rwork	0.216
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.858
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.7.3_928)
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall
Low resolution limit [Å]	107.730
High resolution limit [Å]	2.296
Number of reflections	55926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	301	50 mM imidazole pH 6.6, 100 mM ammonium sulfate, 15 mM manganese sulfate, 10 mM spermine, 5 mM TCEP, 11% (w/w) PEG 8000, and 5% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 301K