2NXD

Structure of HIV-1 protease D25N complexed with rt-rh analogue peptide GLY-ALA-ASP-ILE-PHE*TYR-LEU-ASP-GLY-ALA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	200
Detector technology	IMAGE PLATE
Collection date	2005-03-29
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.171, 57.692, 61.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.070 - 2.000
R-factor	0.1979
Rwork	0.195
R-free	0.25737
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1T3R - Crystal structure of HIV-1 protease complexed with the inhibitor TMC114
RMSD bond length	0.007
RMSD bond angle	1.218
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall
Low resolution limit [Å]	42.070
High resolution limit [Å]	2.000
Rmerge	0.034
Number of reflections	11909
<I/σ(I)>	21.2
Completeness [%]	92.7
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	126 mM sodium phosphate pH 6.2; 63mM sodium citrate; 25-35%Ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K