8U93
Crystal structure of N-acetylneuraminate lyase (NanA) from Klebsiella aerogenes (PEG 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 | 2023-02-20 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 96.406, 96.406, 205.982 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.940 - 1.900 |
R-factor | 0.1842 |
Rwork | 0.183 |
R-free | 0.20200 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.093 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.21rc1_5057: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.200 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.075 | 3.276 |
Rmeas | 0.076 | 3.315 |
Rpim | 0.012 | 0.508 |
Total number of observations | 1794646 | 118584 |
Number of reflections | 45341 | 2859 |
<I/σ(I)> | 30.8 | 1.9 |
Completeness [%] | 99.8 | |
Redundancy | 39.6 | 41.5 |
CC(1/2) | 1.000 | 0.914 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | Index E8: 35% v/v Pentaerythritol propoxylate (5/4 PO/OH), 0.05 M HEPES pH 7.5, 0.2 M Potassium chloride. KlaeA.01563.a.B1.PW39186 at 18.6 mg/mL. 2mM pyruvate added to the protein prior to crystallization. Plate 13192, well E8 drop 2. Puck: PSL-1406, Cryo: direct |