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 |