5XB2
ADP-Mg-F-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) | 0.97372 |
Spacegroup name | P 1 |
Unit cell lengths | 42.620, 52.990, 54.019 |
Unit cell angles | 88.90, 90.83, 70.53 |
Refinement procedure
Resolution | 49.944 - 2.161 |
R-factor | 0.1985 |
Rwork | 0.195 |
R-free | 0.25870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2pbr |
RMSD bond length | 0.007 |
RMSD bond angle | 1.009 |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.000 | 2.280 |
High resolution limit [Å] | 2.160 | 2.160 |
Rmerge | 0.200 | 0.600 |
Number of reflections | 23220 | 3080 |
<I/σ(I)> | 7 | 3.2 |
Completeness [%] | 97.3 | 88.9 |
Redundancy | 4 | 3.9 |
CC(1/2) | 0.944 | 0.640 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 7 | 295 | 0.2M Ammonium citrate tribasic, 20% w/v Polyethylene glycol 3350 |