2A1E

High resolution structure of HIV-1 PR with TS-126

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2004-10-03
Detector	MARRESEARCH
Wavelength(s)	1.2
Spacegroup name	P 21 21 2
Unit cell lengths	57.269, 84.956, 46.061
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.300
R-factor	0.1558
Rwork	0.156
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1S6G
RMSD bond length	0.013
RMSD bond angle	0.033
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.370
High resolution limit [Å]	1.300	1.300
Rmerge	0.061	0.408
Number of reflections	55106
<I/σ(I)>	10	2.5
Completeness [%]	98.6	98.3
Redundancy	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	ammonium sulfate, DMSO, sodium acetate, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K