5XB3
ADP-dTMP bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-09-24 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.540, 52.980, 53.780 |
| Unit cell angles | 90.97, 90.69, 109.60 |
Refinement procedure
| Resolution | 53.760 - 1.770 |
| R-factor | 0.16485 |
| Rwork | 0.163 |
| R-free | 0.21263 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pbr |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.082 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.760 | 1.870 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.073 | 0.604 |
| Number of reflections | 39574 | 5334 |
| <I/σ(I)> | 15.4 | |
| Completeness [%] | 92.0 | 84.6 |
| Redundancy | 5 | 4.8 |
| CC(1/2) | 0.999 | 0.816 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7 | 295 | 0.2M Ammonium citrate tribasic, 20% w/v Polyethylene glycol 3350 |
