4FZB
Structure of thymidylate synthase ThyX complexed to a new inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-06-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9791 |
Spacegroup name | P 1 |
Unit cell lengths | 69.975, 120.585, 128.249 |
Unit cell angles | 111.65, 91.13, 90.18 |
Refinement procedure
Resolution | 34.210 - 2.590 |
R-factor | 0.2132 |
Rwork | 0.211 |
R-free | 0.26130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2cfa |
RMSD bond length | 0.010 |
RMSD bond angle | 1.190 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | BUSTER (2.8.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.000 | 2.750 |
High resolution limit [Å] | 2.590 | 2.590 |
Number of reflections | 111996 | |
<I/σ(I)> | 10.7 | 1.8 |
Completeness [%] | 92.6 | 93.4 |
Redundancy | 2.25 | 2.25 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 292 | 10% PEG 5000 MME, 12% isopropanol, 12% DMSO, 100 mM MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |