4Z4X

Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20D25N with Open Flap

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 41
Unit cell lengths	45.522, 45.522, 104.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.710 - 1.750
R-factor	0.18599
Rwork	0.184
R-free	0.21687
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aoi
RMSD bond length	0.031
RMSD bond angle	2.506
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.710	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.065	0.414
Number of reflections	21444
<I/σ(I)>	17.9	4.5
Completeness [%]	97.3	98.6
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	298	0.2M magnesium chloride and 20% PEG 3350.