4ZIP

HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	90
Detector technology	CCD
Collection date	2008-06-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 21 21 2
Unit cell lengths	58.000, 86.280, 46.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.110
R-factor	0.131
Rwork	0.130
R-free	0.15450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3djk
RMSD bond length	0.015
RMSD bond angle	0.032
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.150
High resolution limit [Å]	1.110	1.110
Rmerge	0.067	0.296
Number of reflections	84629
<I/σ(I)>	18.8	3.1
Completeness [%]	91.8	52.1
Redundancy	4.9	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	0.95 M NaCl, 0.1 M Sodium Acetate, pH 5