3UT3
A novel PAI-I inhibitor and its structural mechanism
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Detector technology | CCD |
| Collection date | 2010-12-05 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 65.252, 74.953, 103.775 |
| Unit cell angles | 90.89, 93.33, 115.72 |
Refinement procedure
| Resolution | 58.690 - 2.420 |
| R-factor | 0.20461 |
| Rwork | 0.202 |
| R-free | 0.24485 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ENTRIES 1DVM and 1B3K |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.692 |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 103.490 | 2.490 |
| High resolution limit [Å] | 2.420 | 2.420 |
| Rmerge | 0.102 | 0.679 |
| Number of reflections | 64869 | |
| <I/σ(I)> | 10.3 | 2.1 |
| Completeness [%] | 96.6 | 96.5 |
| Redundancy | 3.9 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.1 | 293 | ammonium sulfate, pH 6.1, vapor diffusion, temperature 293K |
