3BHE

HIV-1 protease in complex with a three armed pyrrolidine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2005-03-16
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.920, 57.662, 61.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.750
R-factor	0.194
Rwork	0.192
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xl2
RMSD bond length	0.006
RMSD bond angle	0.022
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.063	0.482
Number of reflections	19041
<I/σ(I)>	25.5	3.4
Completeness [%]	98.5	97
Redundancy	5.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	2.7M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K