3HB8
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-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-11-19 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 196.459, 122.149, 99.157 |
Unit cell angles | 90.00, 114.55, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.740 |
Rwork | 0.210 |
R-free | 0.26100 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.262 |
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 | 2.840 |
High resolution limit [Å] | 2.740 | 2.740 |
Rmerge | 0.069 | 0.268 |
Number of reflections | 52210 | |
<I/σ(I)> | 28.126 | |
Completeness [%] | 96.7 | 82.6 |
Redundancy | 3 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 277 | 10-20% PEG 4000, 20mM BME, 3mM potassium phosphate, 0.1M TRIS, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |