8HI8
Crystal structure of a holoenzyme TglHI with three Fe ions for Pseudomonas syringae Peptidyl (S) 2-mercaptoglycine biosynthesis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 61 |
| Unit cell lengths | 118.943, 118.943, 87.460 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.740 - 3.490 |
| R-factor | 0.2067 |
| Rwork | 0.204 |
| R-free | 0.25980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold2 Prediction |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.469 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.740 | 3.618 |
| High resolution limit [Å] | 3.490 | 3.494 |
| Number of reflections | 9013 | 899 |
| <I/σ(I)> | 18.95 | |
| Completeness [%] | 99.5 | |
| Redundancy | 19.2 | |
| CC(1/2) | 0.999 | 0.958 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 300 | 200 mM ammonium sulfate, 30% PEG 4000, 15% glycerin |
