4ISK
Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 273 |
Detector technology | CCD |
Collection date | 2011-11-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.115869 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 95.900, 85.500, 134.300 |
Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
Resolution | 29.812 - 1.752 |
R-factor | 0.1846 |
Rwork | 0.184 |
R-free | 0.23260 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.544 |
Data reduction software | DENZO |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7.2_869)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 30.000 |
High resolution limit [Å] | 1.750 |
Rmerge | 0.070 |
<I/σ(I)> | 8.79 |
Completeness [%] | 99.8 |
Redundancy | 2.98 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.9 | 298 | 20-21% PEG 8000, 0.1 M TRIS, 0.2 M MgCl2, 5 mM DDT, pH 7.9, VAPOR DIFFUSION, temperature 298.0K |