4APN
Structure of TR from Leishmania infantum in complex with a diarylpirrole-based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 41 |
| Unit cell lengths | 102.561, 102.561, 191.985 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 3.200 |
| R-factor | 0.24107 |
| Rwork | 0.239 |
| R-free | 0.27676 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2jk6 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.352 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.310 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Rmerge | 0.120 | 0.470 |
| Number of reflections | 32789 | |
| <I/σ(I)> | 16.7 | 3.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.2 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 0.1 M TRIS, 1.6 M AMMONIUM SULPHATE PH 8.5 |
