1EP4

Crystal structure of HIV-1 reverse transcriptase in complex with S-1153

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1998-09-06
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	135.700, 118.000, 67.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.242
Rwork	0.254
R-free	0.33000
RMSD bond length	0.009
RMSD bond angle	1.540
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.051	0.160
Total number of observations	108379 *
Number of reflections	35008
<I/σ(I)>	19.7
Completeness [%]	90.9	86.2
Redundancy	3.1	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	4 *	see reference 12, pH 5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	26 (mg/ml)
2	1	drop	PEG3400	6 (%(w/v))
3	1	reservoir	PEG3400	6 (%(w/v))
4	1	drop	citrate/phosphate