3H9K
Structures of Thymidylate Synthase R163K with Substrates and Inhibitors Show Subunit Asymmetry
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-04-18 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 200.284, 122.190, 99.828 |
Unit cell angles | 90.00, 115.18, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.650 |
Rwork | 0.214 |
R-free | 0.26000 |
Starting model (for MR) | 1hvy |
RMSD bond length | 0.008 |
RMSD bond angle | 1.272 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.740 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.110 | 0.858 |
Number of reflections | 64181 | |
<I/σ(I)> | 22.566 | |
Completeness [%] | 99.7 | 98 |
Redundancy | 4.9 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 277 | 10-20% PEG 4000, 3mM potassium phosphate, 20mM beta mercaptoethanol, 0.1M TRIS, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |