5VJ3

HIV Protease (PR) in open form with Mg2+ in active site and HIVE-9 in eye site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-15
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9794 A
Spacegroup name	P 41 21 2
Unit cell lengths	48.925, 48.925, 103.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.470 - 2.000
R-factor	0.2216
Rwork	0.219
R-free	0.27920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pc0
RMSD bond length	0.023
RMSD bond angle	1.934
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.470	35.470	2.050
High resolution limit [Å]	2.000	8.950	2.000
Rmerge	0.076	0.034	1.661
Rmeas	0.082	0.038	1.798
Rpim	0.031	0.017	0.676
Number of reflections	9052
<I/σ(I)>	13
Completeness [%]	100.0	99.3	99.5
Redundancy	7	5.1	6.9
CC(1/2)	0.998	0.990	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.5 M NaCl, 0.2M MgCl2, 10mM Tris HCl pH 7.0, 10% DMSO, sat. HIVE9