5EBK
Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimidin-4-amine
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 | 2014-10-23 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.918 |
| Spacegroup name | P 41 |
| Unit cell lengths | 102.500, 102.500, 192.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.000 - 3.510 |
| R-factor | 0.20951 |
| Rwork | 0.208 |
| R-free | 0.23324 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2jk6 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.427 |
| Data reduction software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.150 | 3.720 |
| High resolution limit [Å] | 3.510 | 3.510 |
| Rmerge | 0.200 | |
| Number of reflections | 127631 | |
| <I/σ(I)> | 8.16 | 1.72 |
| Completeness [%] | 99.6 | 98.1 |
| Redundancy | 5.12 | 5.04 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294 | Ammonium sulphate, Lithium sulphate, Tris HCl |
