4YUX
Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 2H-1,4-benzothiazin-3-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NE3A |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2013-12-16 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.760, 93.925, 68.015 |
| Unit cell angles | 90.00, 100.23, 90.00 |
Refinement procedure
| Resolution | 23.820 - 1.600 |
| R-factor | 0.17893 |
| Rwork | 0.177 |
| R-free | 0.21764 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bwb |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.345 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.840 | 1.641 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.059 | 0.113 |
| Number of reflections | 62982 | |
| <I/σ(I)> | 10 | 4 |
| Completeness [%] | 91.0 | 95.81 |
| Redundancy | 3.6 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | PEG4000, ammonium sulfate, bis-Tris |
