8HCI
Crystal structure of a holoenzyme Fe-free TglHI 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 | 2021-07-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.952, 86.314, 91.994 |
Unit cell angles | 90.00, 109.66, 90.00 |
Refinement procedure
Resolution | 61.150 - 3.399 |
Rwork | 0.227 |
R-free | 0.25810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | AlphaFold2 Predict |
RMSD bond length | 0.003 |
RMSD bond angle | 0.596 |
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] | 61.150 | 3.520 |
High resolution limit [Å] | 3.399 | 3.399 |
Number of reflections | 15758 | 1580 |
<I/σ(I)> | 5.58 | |
Completeness [%] | 98.3 | |
Redundancy | 3.3 | |
CC(1/2) | 0.958 | 0.861 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 300 | 0.2 M Potassium sodium tartrate tetrahydrate, 20% w/v polyethylene glycol 3350 |