6QYQ
Crystal structure of human thymidylate synthase (hTS) variant R175C
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-11 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.87260 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 96.490, 96.520, 139.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.700 - 2.250 |
R-factor | 0.18662 |
Rwork | 0.183 |
R-free | 0.25072 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hvy |
RMSD bond length | 0.011 |
RMSD bond angle | 1.848 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.350 | 2.370 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.073 | 0.297 |
Rmeas | 0.085 | 0.349 |
Rpim | 0.043 | 0.179 |
Number of reflections | 57746 | 8475 |
<I/σ(I)> | 10 | 3.8 |
Completeness [%] | 93.0 | 94.7 |
Redundancy | 3.7 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 293 | 25 % saturated ammonium sulfate, 20 mM beta-mercaptoethanol and 0.1 M TRIS, pH 8.3 |