3K8G
Structure of crystal form I of TP0453
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-03 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9789 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 87.747, 159.872, 44.527 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.720 - 1.950 |
| R-factor | 0.21719 |
| Rwork | 0.215 |
| R-free | 0.25382 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k8j |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.451 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.062 | 0.455 |
| Number of reflections | 46264 | |
| <I/σ(I)> | 23.3 | 3.4 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 4.8 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 12% PEG 3350, 0.1M MgCl2, 0.1M MES, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
