3GI0
Crystal structure of a chemically synthesized 203 amino acid 'covalent dimer' [l-ala51,d-ala51'] hiv-1 protease molecule complexed with jg-365 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2007-08-10 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.172, 58.456, 60.950 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.800 |
| R-factor | 0.19016 |
| Rwork | 0.188 |
| R-free | 0.23682 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fsm |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.673 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP (v.5) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.068 | 0.438 |
| Number of reflections | 17520 | |
| <I/σ(I)> | 26.22 | 3.86 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.1 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1M CITRATE, 0.2M SODIUM PHOPHATE,30% (W/V) AMMONIUM SULFATE, 10% (V/V) DMSO , PH 6.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K |
