3NWX
X-ray structure of ester chemical analogue [O-Ile50,O-Ile50']HIV-1 protease complexed with KVS-1 inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 14-BM-C |
Synchrotron site | APS |
Beamline | 14-BM-C |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2007-07-11 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.90020 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.825, 56.796, 62.174 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.900 |
R-factor | 0.20547 |
Rwork | 0.203 |
R-free | 0.25696 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.659 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP (v. 9.2) |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.107 | |
Number of reflections | 14832 | |
<I/σ(I)> | 16.9 | |
Completeness [%] | 98.4 | 99.9 |
Redundancy | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1 M Citrate, 0.2 M Sodium Phosphate, 30 % (w/v) Ammonium Sulfate, 10% (v/v) DMSO, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |