5H5B
Citrate ion bound crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-11-15 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.760, 51.530, 53.250 |
| Unit cell angles | 92.85, 92.49, 112.63 |
Refinement procedure
| Resolution | 53.060 - 2.050 |
| R-factor | 0.21331 |
| Rwork | 0.210 |
| R-free | 0.27135 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pbr |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.285 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.060 | 2.090 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Number of reflections | 24537 | |
| <I/σ(I)> | 16.1 | 2.5 |
| Completeness [%] | 91.3 | 60.1 |
| Redundancy | 3.9 | 3.5 |
| CC(1/2) | 0.999 | 0.920 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7 | 295 | 0.2M Ammonium citrate tribasic, 20% w/v Polyethylene glycol 3350 |
