8U96
Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (ATP bound)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 19-ID |
Synchrotron site | NSLS-II |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-06-15 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 32.635, 49.131, 63.683 |
Unit cell angles | 90.00, 96.70, 90.00 |
Refinement procedure
Resolution | 24.080 - 1.500 |
R-factor | 0.1762 |
Rwork | 0.175 |
R-free | 0.20480 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.795 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 63.250 | 1.540 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.055 | 0.810 |
Rmeas | 0.059 | 0.878 |
Rpim | 0.022 | 0.334 |
Total number of observations | 218725 | 15931 |
Number of reflections | 32173 | 2350 |
<I/σ(I)> | 15.1 | 1.8 |
Completeness [%] | 99.9 | |
Redundancy | 6.8 | 6.8 |
CC(1/2) | 0.999 | 0.848 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | Morpheus E4: 12.5%(v/v) MPD, 12.5%(v/v) PEG 1000, 12.5%(w/v) PEG 3350, 100 mM Imidazole/MES, pH 6.5, 30 mM Diethylene glycol, 30 mM Triethyleneglycol, 30 mM Tetraethylene glycol and 30 mM Pentaethylene glycol. KlaeA.00139.a.B1.PW39166 at 24.8 mg/mL. 10 mM soak in ATP overnight. Plate: SS-Clover-3/17/23 wells H7, Puck: PSL-0114, Cryo: Direct |