8SBY
Crystal Structure of 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase from Klebsiella aerogenes (NAD and sulfate bound, hexagonal form)
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 | 2022-02-14 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 64 2 2 |
Unit cell lengths | 126.312, 126.312, 105.650 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.000 - 2.300 |
R-factor | 0.1811 |
Rwork | 0.178 |
R-free | 0.24380 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.115 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.21rc1_4918: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 109.390 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.096 | 2.203 |
Rmeas | 0.097 | 2.230 |
Rpim | 0.015 | 0.340 |
Total number of observations | 891424 | 68846 |
Number of reflections | 22669 | 1635 |
<I/σ(I)> | 29.3 | 2.2 |
Completeness [%] | 100.0 | |
Redundancy | 39.3 | 42.1 |
CC(1/2) | 1.000 | 0.811 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 291 | 2.0 M Ammonium Sulfate, 0.1 M Cacodylate 6.4. KlaeA.01365.a.B1.PW39175 at 21.8 mg/mL. 2mM NAD added to the protein prior to crystallization. Plate: liu-S-077 well G8, Puck: PSL-0612, Cryo: 2.5 M lithium sulfate |