2PK6
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10033
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-07-11 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 58.436, 85.990, 46.596 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.540 - 1.450 |
R-factor | 0.207 |
Rwork | 0.204 |
R-free | 0.22800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1msm |
RMSD bond length | 0.016 |
RMSD bond angle | 1.830 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.540 | 1.500 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.054 | 0.806 |
Number of reflections | 41430 | |
<I/σ(I)> | 12.5 | 1.73 |
Completeness [%] | 97.4 | 96.3 |
Redundancy | 3.7 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 100 MES pH 6.5, 500 mM NaCl, 10 mM DTT, 3 mM NaN3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |