8BAX
X-ray structure of the CeuE Homologue from Geobacillus stearothermophilus - azotochelin 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 | 2022-07-07 |
Detector | DECTRIS EIGER2 S 16M |
Wavelength(s) | 0.97628 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.158, 66.652, 117.055 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.596 - 1.380 |
Rwork | 0.214 |
R-free | 0.26220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8bpx |
RMSD bond length | 0.009 |
RMSD bond angle | 1.395 |
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] | 58.596 | 58.596 | 1.400 |
High resolution limit [Å] | 1.380 | 7.560 | 1.380 |
Rmerge | 0.128 | 0.101 | 4.439 |
Rmeas | 0.138 | 0.108 | 4.775 |
Rpim | 0.051 | 0.039 | 1.752 |
Number of reflections | 54541 | 423 | 2598 |
<I/σ(I)> | 8.2 | ||
Completeness [%] | 97.5 | ||
Redundancy | 13.6 | 11.7 | 14.2 |
CC(1/2) | 0.998 | 0.996 | 0.473 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Morph C8: 12.5% PEG1K; 12.5% PEG 3350; 12.5% MPD; 0.03M each NPS (NaNO3, Na2HPO4, (NH4)2SO4); 0.1M MOPS/HEPES pH7.5. Ligand: 1.67mM Fe azotochelin-sulf/pyr-Ir catalyst, 1:1 protein:ligand ratio. |