3K8I
Structure of crystal form IV 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 | 2008-12-20 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9789 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.416, 143.727, 42.916 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.130 - 2.200 |
| R-factor | 0.23003 |
| Rwork | 0.228 |
| R-free | 0.27065 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k8j |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.212 |
| 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] | 41.130 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.056 | 0.191 |
| Number of reflections | 14662 | |
| <I/σ(I)> | 29.6 | 4.5 |
| Completeness [%] | 98.8 | 89.9 |
| Redundancy | 5.7 | 2.5 |
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, 0.75% BOG, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
