6QXG
Crystal structure of His-tag human thymidylate synthase (HT-hTS) in complex with FdUMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 103.220, 61.980, 169.363 |
| Unit cell angles | 90.00, 98.96, 90.00 |
Refinement procedure
| Resolution | 32.360 - 2.080 |
| R-factor | 0.18326 |
| Rwork | 0.181 |
| R-free | 0.22480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hwy |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.010 |
| 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] | 33.370 | 2.190 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.091 | 0.544 |
| Rmeas | 0.103 | 0.617 |
| Rpim | 0.048 | 0.287 |
| Number of reflections | 63324 | 9136 |
| <I/σ(I)> | 7.5 | 2 |
| Completeness [%] | 99.4 | 98.8 |
| Redundancy | 4.5 | 4.5 |
| CC(1/2) | 0.995 | 0.851 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293 | 27-30 % wt/vol PEG4000, 30 mM ammonium sulfate and 0.1 M TRIS, pH 9 |
