5H5K
ATP and CMP bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B2 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-12-06 |
| Detector | RIGAKU RAXIS V |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.840, 51.863, 53.595 |
| Unit cell angles | 92.00, 92.30, 112.22 |
Refinement procedure
| Resolution | 30.000 - 2.300 |
| R-factor | 0.19743 |
| Rwork | 0.194 |
| R-free | 0.25109 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pbr |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.669 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.142 | 0.532 |
| Number of reflections | 18641 | |
| <I/σ(I)> | 6.83 | 2.21 |
| Completeness [%] | 98.8 | 98.2 |
| Redundancy | 3.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7.5 | 293 | 0.1M HEPES, 10% w/v Polyethylene glycol 8000, 8% v/v Ethylene glycol |
