5AH7

Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-17
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	58.290, 86.180, 46.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.420 - 1.550
R-factor	0.21463
Rwork	0.213
R-free	0.23781
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NON-PUBLISHED
RMSD bond length	0.006
RMSD bond angle	0.938
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.650	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.120
Number of reflections	12252
<I/σ(I)>	6.5	5.5
Completeness [%]	99.9	100
Redundancy	7.2	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1