1Q63
CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-Diamino-8-(1H-imidazol-2-ylsulfanylmethyl)-3H-quinazoline-4-one crystallized at pH 5.5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-07-28 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 90.980, 65.290, 70.290 |
| Unit cell angles | 90.00, 96.31, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.850 |
| R-factor | 0.1787 |
| Rwork | 0.179 |
| R-free | 0.20800 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1pud |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.930 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 34776 | |
| Completeness [%] | 99.2 | 99.1 |
| Redundancy | 3.57 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | PEG 8000, TRIS, DMSO, DTT, pH 5.50, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
