4EJD

HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1 in the outside/top of flap

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	28.820, 65.630, 92.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.960 - 1.103
R-factor	0.1475
Rwork	0.146
R-free	0.17620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.442
Data reduction software	MOSFLM (3.3.16)
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.930	21.901	1.160
High resolution limit [Å]	1.103	3.490	1.103
Rmerge		0.052	0.483
Total number of observations		4093	34370
Number of reflections	70609
<I/σ(I)>	8.3	10.8	1.5
Completeness [%]	98.3	57.9	99.9
Redundancy	3.4	2.8	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	0.2 M potassium bromide, 0.2 M potassium thiocyanate, 3% PGA-LM, 3% MPD, 10% DMSO, 0.1 M sodium cacodylate, pH 6.5, VAPOR DIFFUSION, temperature 298K