6PF5
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979180 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 85.155, 85.134, 175.744 |
| Unit cell angles | 90.00, 89.93, 90.00 |
Refinement procedure
| Resolution | 42.577 - 2.390 |
| R-factor | 0.2271 |
| Rwork | 0.226 |
| R-free | 0.25820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hzw |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.575 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.15.2_3472: 000)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.530 |
| High resolution limit [Å] | 2.390 | 2.390 |
| Number of reflections | 49247 | 7465 |
| <I/σ(I)> | 13.25 | 1.98 |
| Completeness [%] | 98.7 | 93.2 |
| Redundancy | 3.6 | 3.5 |
| CC(1/2) | 0.998 | 0.780 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295.15 | Well solution 16 % PEG monomethyl ether 5000, 0.1 M Bis-Tris Drop ratio 1:1 enzyme mix/ well solution |
