8SNG
Crystal Structure of ArnB Transferase from Klebsiella aerogenes (Lattice Translocation Disorder, P21 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 1 21 1 |
Unit cell lengths | 60.084, 101.351, 68.483 |
Unit cell angles | 90.00, 101.78, 90.00 |
Refinement procedure
Resolution | 58.820 - 1.550 |
R-factor | 0.1992 |
Rwork | 0.198 |
R-free | 0.21990 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.850 |
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] | 101.350 | 1.590 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmerge | 0.120 | 0.971 |
Rmeas | 0.132 | 1.072 |
Rpim | 0.053 | 0.449 |
Total number of observations | 686630 | 47760 |
Number of reflections | 116036 | 8576 |
<I/σ(I)> | 6.1 | 1.6 |
Completeness [%] | 99.9 | |
Redundancy | 5.9 | 5.6 |
CC(1/2) | 0.998 | 0.868 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | Proplex H12: 15% Ethanol, 5% MPD, 0.1M Tris pH 8.5, 0.1 M NaCl, KlaeA.17333.b.B1.PW39179 at 27 mg/mL. Plate: 13222, well H12 drop 2. Puck: PSL-1014, Cryo: CRYO: 50% Crystallant + 50% MPD. 2mM PLP and 2-oxoglutaric acidadded prior to crystallization. Partial occupanyc of PLP-Lys182 adduct and PLP-Tris adduct. The structure factors were corrected for lattice translocation disorder which caused initial high Rfactors (~25%) |