5IVQ

Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-benzhydryl-2-(3-morpholin-4-ium-2-ylpropylamino)-2-oxo-ethyl]carbamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-18
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	58.120, 86.180, 46.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.940 - 1.570
R-factor	0.1942
Rwork	0.193
R-free	0.22050
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	BUSTER-TNT
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.120	58.120	1.720
High resolution limit [Å]	1.570	3.850	1.570
Rmerge	0.084	0.038	0.652
Rmeas	0.091	0.041	0.705
Rpim	0.034	0.016	0.265
Total number of observations	233949	15497	54412
Number of reflections	33241
<I/σ(I)>	14.2	36.3	2.9
Completeness [%]	99.7	98.9	99.2
Redundancy	7	6.4	7
CC(1/2)	0.999	0.999	0.857

Crystallization Conditions

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