4IFV

Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-20
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	162.062, 72.818, 108.973
Unit cell angles	90.00, 100.43, 90.00

Refinement procedure

Resolution	42.919 - 2.050
R-factor	0.1886
Rwork	0.188
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.006
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (dev_1233)
Refinement software	PHENIX ((phenix.refine: dev_1233))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.310	2.090
High resolution limit [Å]	2.050	2.260	2.050
Rmerge	0.065	0.291	0.575
Number of reflections	78296
<I/σ(I)>	20.05
Completeness [%]	99.7	99.8	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	277	11% PEG 8000, 4% PEG 400, 50 MM IMIDAZOLE, 10 MM SPERMINE, 15 MM MGSO4, 100 MM AMMONIUM SULFATE, AND 5 MM TRIS(2-CARBOXYETHYL)PHOSPHINE, PH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K