5IVS

Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-benzhydryl-2-[2-[2-[(2R,5S)-5-(benzylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxo-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	2010-04-11
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	57.790, 86.140, 46.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.280 - 1.460
R-factor	0.1842
Rwork	0.183
R-free	0.19770
RMSD bond length	0.010
RMSD bond angle	1.180
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]	57.790	57.790	1.540
High resolution limit [Å]	1.460	4.630	1.460
Rmerge	0.181	0.187	0.184
Rmeas	0.196	0.204	0.246
Rpim	0.074	0.079	0.161
Total number of observations	202116	9344	3586
Number of reflections	36065
<I/σ(I)>	8.8	11.1	3.2
Completeness [%]	89.3	99.9	36.9
Redundancy	5.6	6.6	1.7
CC(1/2)	0.976	0.960	0.915

Crystallization Conditions

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