1Q66
CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-6-AMINOMETHYL-8-phenylsulfanylmethyl-3H-QUINAZOLIN-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 | 2001-07-30 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 91.400, 65.090, 69.850 |
Unit cell angles | 90.00, 95.85, 90.00 |
Refinement procedure
Resolution | 40.000 - 1.750 |
R-factor | 0.189 |
Rwork | 0.189 |
R-free | 0.21000 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1pud |
RMSD bond length | 0.005 |
RMSD bond angle | 1.100 |
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 | 1.830 |
High resolution limit [Å] | 1.750 | 1.750 |
Number of reflections | 38581 | |
Completeness [%] | 93.9 | 90.5 |
Redundancy | 3.7 |
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 |