1T7I
The structural and thermodynamic basis for the binding of TMC114, a next-generation HIV-1 protease inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 210 |
| Collection date | 2003-06-26 |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.858, 58.040, 61.656 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.260 - 1.350 |
| Rwork | 0.163 |
| R-free | 0.20005 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1f7a |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.300 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 43.000 |
| High resolution limit [Å] | 1.350 |
| Rmerge | 0.044 |
| Number of reflections | 39998 |
| <I/σ(I)> | 13.5 |
| Completeness [%] | 98.0 |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 280 | AMMONIUM SULPHATE, SODIUM PHOSPHATE, SODIUM CITRATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 280K |
