8QFQ
Ergothioneine dioxygenase, variant H147A, from Thermocatellispora tengchongensis in complex with manganese
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.419, 59.076, 134.629 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.400 - 2.100 |
R-factor | 0.1818 |
Rwork | 0.180 |
R-free | 0.21320 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.434 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.400 | 2.175 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 42811 | 4207 |
<I/σ(I)> | 17.95 | |
Completeness [%] | 99.9 | |
Redundancy | 2 | |
CC(1/2) | 0.999 | 0.947 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M magnesium acetate tetrahydrate 0.1 M sodium cacodylate, pH 6.5 20% w/v PEG 8000 |