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 |