5XBH
Crystal structure of R145E mutant 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 | 2016-05-26 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.820, 51.550, 51.760 |
| Unit cell angles | 97.01, 105.90, 111.66 |
Refinement procedure
| Resolution | 48.200 - 2.230 |
| R-factor | 0.2312 |
| Rwork | 0.229 |
| R-free | 0.28113 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pbr |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.206 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.200 | 2.290 |
| High resolution limit [Å] | 2.210 | 2.210 |
| Rmerge | 0.062 | 0.253 |
| Number of reflections | 17428 | 1147 |
| <I/σ(I)> | 15 | 4.9 |
| Completeness [%] | 91.2 | 64.9 |
| Redundancy | 3.9 | 3.6 |
| CC(1/2) | 0.997 | 0.896 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 7.5 | 295 | 0.2M Ammonium acetate, 0.1M HEPES, 25% w/v Polyethylene glycol 3350 |
