5KTN
Crystal structure of Pyrococcus horikoshii quinolinate synthase (NadA) with bound dihydroxyacetone phosphate (DHAP) and Fe4S4 cluster
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-04-06 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97925 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.303, 52.522, 55.544 |
Unit cell angles | 90.00, 112.20, 90.00 |
Refinement procedure
Resolution | 33.636 - 1.340 |
R-factor | 0.1243 |
Rwork | 0.123 |
R-free | 0.15460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Crystal structure of Pyrococcus horikoshii NadA with bound malate and lacking Fe4S4 cluster (PDB entry 1WZU) |
RMSD bond length | 0.012 |
RMSD bond angle | 1.728 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX ((1.10_2155: 000)) |
Refinement software | PHENIX ((1.10_2155: 000)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.000 | 1.390 |
High resolution limit [Å] | 1.340 | 1.340 |
Rmerge | 0.047 | 0.242 |
Number of reflections | 56267 | |
<I/σ(I)> | 19.3 | 5 |
Completeness [%] | 99.4 | 95.1 |
Redundancy | 3.6 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 296 | 210 mM ammonium chloride, 8 - 15% polyethylene glycol 4000, and 40 mM HEPES, pH 5.5 - 7.5. DHAP was added to the protein solution to a final concentration of 7-10 mM |