8BAW
X-ray structure of the CeuE Homologue from Geobacillus stearothermophilus - 5-LICAM siderophore analogue complex.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-15 |
Detector | DECTRIS EIGER2 S 16M |
Wavelength(s) | 0.93622 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 67.395, 34.432, 119.109 |
Unit cell angles | 90.00, 92.89, 90.00 |
Refinement procedure
Resolution | 67.400 - 1.471 |
Rwork | 0.180 |
R-free | 0.23260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8pbx |
RMSD bond length | 0.009 |
RMSD bond angle | 1.345 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 67.400 | 67.310 | 1.500 |
High resolution limit [Å] | 1.470 | 8.050 | 1.470 |
Rmerge | 0.040 | 0.020 | 2.860 |
Rmeas | 0.048 | 0.023 | 3.423 |
Rpim | 0.026 | 0.013 | 1.860 |
Number of reflections | 93663 | 545 | 4620 |
<I/σ(I)> | 14.6 | ||
Completeness [%] | 99.8 | ||
Redundancy | 6.5 | 5.2 | 6.3 |
CC(1/2) | 0.999 | 0.999 | 0.432 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Morpheus A12: 12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 0.03M of each divalent cation (MgCl2, CaCl2), 0.1M Bicine/Trizma base pH 8.5 5mM Fe(III) 5-LICAM 1:10 ratio protein:ligand. No cryo. |