9F65
Crystal structure of thiol peroxidase mutant (C94A) in complex with Metro-P3* (H. pylori)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-24 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.87313 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.570, 67.760, 64.030 |
| Unit cell angles | 90.00, 98.70, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.950 |
| R-factor | 0.17903 |
| Rwork | 0.177 |
| R-free | 0.21651 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.241 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.050 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.043 | 0.638 |
| Number of reflections | 24146 | 3359 |
| <I/σ(I)> | 11.8 | 2.1 |
| Completeness [%] | 96.2 | 96.7 |
| Redundancy | 2.9 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M BISTRIS, 28% PEG 2000MM |
