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 |