2FXE

X-ray crystal structure of HIV-1 protease CRM mutant complexed with atazanavir (BMS-232632)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-03-09
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 21 21 21
Unit cell lengths	51.186, 58.207, 61.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.290 - 1.800
R-factor	0.202
Rwork	0.169
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1HVI.PDB
RMSD bond length	0.012
RMSD bond angle	1.700
Data reduction software	HKL-2000 ((SCALEPACK))
Data scaling software	HKL-2000 ((SCALEPACK))
Phasing software	AMoRE
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.047	0.141
Number of reflections	17386
<I/σ(I)>	30.7	6.7
Completeness [%]	98.2	87.3
Redundancy	4.2	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	145 mM disodium monohydrogen phosphate, 27 mM sodium citrate monohydrate, 30% saturated ammonium sulfate, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K