5X4W
Mutant human thymidylate synthase A191K crystallized in a sulfate-free condition
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-07 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 95.590, 95.590, 79.671 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 82.780 - 2.100 |
R-factor | 0.1585 |
Rwork | 0.157 |
R-free | 0.18760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hw3 |
RMSD bond length | 0.021 |
RMSD bond angle | 2.041 |
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] | 82.783 | 30.600 | 2.210 |
High resolution limit [Å] | 2.100 | 6.640 | 2.100 |
Rmerge | 0.073 | 0.357 | |
Rmeas | 0.108 | 0.077 | 0.375 |
Rpim | 0.034 | 0.025 | 0.115 |
Total number of observations | 254681 | 8260 | 38171 |
Number of reflections | 24955 | ||
<I/σ(I)> | 15 | 26.5 | 6.4 |
Completeness [%] | 99.9 | 98.8 | 100 |
Redundancy | 10.2 | 9.7 | 10.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 100mM HEPES, pH 7.0, 10% PEG 6000 |