3KFN
HIV Protease (PR) with inhibitor TL-3 and fragment hit 4D9 by soaking
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 | 2009-04-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.950, 85.570, 46.490 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.550 - 1.770 |
R-factor | 0.217 |
Rwork | 0.214 |
R-free | 0.27400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | HIV PR dimer generated from PDB entry 2AZ8 |
RMSD bond length | 0.023 |
RMSD bond angle | 1.884 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.564 | 1.820 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmerge | 0.089 | 0.637 |
Number of reflections | 21896 | |
<I/σ(I)> | 3 | 1.1 |
Completeness [%] | 93.7 | 92.5 |
Redundancy | 3.4 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 277 | 0.5 M KSCN, 0.1 M MES-HCL, pH 7.0, 10% DMSO, VAPOR DIFFUSION, temperature 277K |