3K8H
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 | 2008-12-21 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9789 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 145.297, 44.764, 96.965 |
| Unit cell angles | 90.00, 99.75, 90.00 |
Refinement procedure
| Resolution | 42.720 - 2.390 |
| R-factor | 0.20872 |
| Rwork | 0.206 |
| R-free | 0.25804 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k8j |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.243 |
| 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 | 2.440 |
| High resolution limit [Å] | 2.390 | 2.390 |
| Rmerge | 0.062 | 0.303 |
| Number of reflections | 24202 | |
| <I/σ(I)> | 19.6 | 3.1 |
| Completeness [%] | 98.1 | 82.7 |
| Redundancy | 3.9 | 2.7 |
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 |
