5DGU

Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 21 21 2
Unit cell lengths	58.642, 86.329, 45.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.220
Rwork	0.159
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.013
RMSD bond angle	0.032
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.260
High resolution limit [Å]	1.220	1.220
Rmerge	0.068	0.357
Number of reflections	65344
<I/σ(I)>	22.9	2.7
Completeness [%]	93.1	54.9
Redundancy	7.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	1.18M NaCl, 0.1M NaAcetate, pH=4.6