5VEA

HIV Protease (PR) with TL-3 in active site and 4-methylbenzene-1,2-diamine in exosite

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	2008-02-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 61 2 2
Unit cell lengths	62.763, 62.763, 82.238
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.390 - 2.000
R-factor	0.2178
Rwork	0.215
R-free	0.27990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2az8
RMSD bond length	0.027
RMSD bond angle	2.195
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.793	41.119	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.097	0.062	0.670
Rmeas	0.103	0.066	0.709
Rpim	0.033	0.023	0.226
Number of reflections	6945
<I/σ(I)>	14.6	7.4	1
Completeness [%]	100.0	98.3	100
Redundancy	9.4	6.6	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	298	0.5M KSCN, 0.1 M MES-HCl pH 5.8, 10% DMSO