3BC4

I84V HIV-1 protease in complex with a pyrrolidine diester

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2007-08-13
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	46.299, 46.299, 101.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.820
R-factor	0.1885
Rwork	0.187
R-free	0.24070
Structure solution method	AB INITIO
Starting model (for MR)	2pc0
RMSD bond length	0.007
RMSD bond angle	0.023
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]	25.000	1.850
High resolution limit [Å]	1.820	1.820
Rmerge	0.053	0.159
Number of reflections	10446
<I/σ(I)>	42.2	10.3
Completeness [%]	99.3	93.7
Redundancy	9.7	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	3.5M Nacl, 0.1M Bis-Tris, pH6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K