3BNZ
Crystal structure of Thymidylate Synthase ternary complex with dUMP and 8A inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-02-15 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.930 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 76.563, 76.563, 213.073 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.040 - 2.600 |
R-factor | 0.21913 |
Rwork | 0.214 |
R-free | 0.32347 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1lca |
RMSD bond length | 0.018 |
RMSD bond angle | 2.169 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.468 | 2.740 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.169 | 0.418 |
Number of reflections | 11978 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 100mM (NH4)H2PO4/(NH4)2HPO4, 5% v/v PEG 400, 20mM Tris-HCl buffer pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K |