8BF6
X-ray structure of the CeuE Homologue from Parageobacillus thermoglucosidasius - 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 | 2020-08-12 |
Detector | DECTRIS EIGER2 S 16M |
Wavelength(s) | 0.979499 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 36.295, 116.711, 141.471 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 70.836 - 1.969 |
Rwork | 0.205 |
R-free | 0.25470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8pbx |
RMSD bond length | 0.011 |
RMSD bond angle | 1.348 |
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] | 70.836 | 70.740 | 2.020 |
High resolution limit [Å] | 1.969 | 9.020 | 1.970 |
Rmerge | 0.069 | 0.022 | 2.703 |
Rmeas | 0.074 | 0.024 | 2.922 |
Rpim | 0.028 | 0.009 | 1.100 |
Number of reflections | 21889 | 3090 | 20239 |
<I/σ(I)> | 16.4 | ||
Completeness [%] | 100.0 | ||
Redundancy | 12.8 | 11.3 | 13.3 |
CC(1/2) | 1.000 | 1.000 | 0.408 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 25% PEG 1500; 0.1 M PCMB pH 4.0 (Na propionate: Na cacodylate: BisTris propane 2:1:2). LIgand: 5mM Fe(III) Azotochelin (Washed) 1:10 ratio protein:ligand. |