5J7W
Enterococcus faecalis thymidylate synthase complex with methotrexate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-06 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9360 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 72.227, 94.144, 96.293 |
| Unit cell angles | 90.00, 94.14, 90.00 |
Refinement procedure
| Resolution | 96.040 - 2.500 |
| R-factor | 0.2035 |
| Rwork | 0.200 |
| R-free | 0.27270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.649 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.1) |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.10.1_2155)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 67.230 | 67.230 | 2.550 |
| High resolution limit [Å] | 2.450 | 8.830 | 2.450 |
| Rmerge | 0.187 | 0.116 | 0.494 |
| Rmeas | 0.213 | 0.129 | 0.569 |
| Rpim | 0.099 | 0.056 | 0.275 |
| Total number of observations | 155393 | 3673 | 16992 |
| Number of reflections | 37276 | ||
| <I/σ(I)> | 6.6 | 10.8 | 3.6 |
| Completeness [%] | 79.1 | 73.7 | 80.4 |
| Redundancy | 4.2 | 4.8 | 4 |
| CC(1/2) | 0.969 | 0.991 | 0.702 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7 | 297 | co-crystallization microbatch under oil 1:1 paraffin/silicon oil precipitant solution: 3.2 M ammonium sulfate and 0.1 M HEPES 6.5 mg/mL EfTS, co-cystallization with 4 mM MTX in DMSO in 1/10 MTX/EfTS volume ratio. |
