5X4X
Mutant human thymidylate synthase A191K crystallized in a sulfate-containing condition
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-07 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 95.460, 95.460, 81.181 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 82.670 - 2.310 |
R-factor | 0.1753 |
Rwork | 0.173 |
R-free | 0.22670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hw3 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.850 |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 82.671 | 29.161 | 2.440 |
High resolution limit [Å] | 2.314 | 7.320 | 2.310 |
Rmerge | 0.034 | 0.290 | |
Rmeas | 0.073 | 0.036 | 0.305 |
Rpim | 0.022 | 0.012 | 0.095 |
Total number of observations | 201463 | 5974 | 28083 |
Number of reflections | 19057 | ||
<I/σ(I)> | 22.1 | 40.9 | 7.4 |
Completeness [%] | 100.0 | 98.6 | 100 |
Redundancy | 10.6 | 9.1 | 10.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 100mM Tris, pH 8.5, 0.2M lithium sulfate, 1.26M ammonium sulfate |