5IVR

Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-[[2-[(3S)-3-[(4-aminophenyl)methylamino]-4-hydroxy-butyl]phenyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-11-03
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	58.190, 85.960, 46.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 1.500
R-factor	0.1933
Rwork	0.193
R-free	0.20670
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.190	48.190	1.590
High resolution limit [Å]	1.500	4.490	1.500
Rmerge	0.190	0.193	0.246
Rmeas	0.211	0.214	0.319
Rpim	0.090	0.091	0.200
Total number of observations	163487	8028	5619
Number of reflections	35192
<I/σ(I)>	6.7	8.6	2.4
Completeness [%]	91.6	99.1	52.8
Redundancy	4.6	5.2	1.7
CC(1/2)	0.968	0.954	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	NaCl