8PNO
The MgF3(H2O) transition state analog complex of E. coli YihX
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 | 2022-04-30 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 67.259, 79.325, 80.297 |
Unit cell angles | 90.00, 108.52, 90.00 |
Refinement procedure
Resolution | 59.040 - 2.200 |
R-factor | 0.21376 |
Rwork | 0.212 |
R-free | 0.25711 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.481 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.970 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Number of reflections | 40811 | 3532 |
<I/σ(I)> | 5.8 | 1 |
Completeness [%] | 100.0 | |
Redundancy | 6.9 | |
CC(1/2) | 0.992 | 0.664 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 20 mg/mL YihX in Tris-HCl 25 mM pH 7.5, NaCl 150 mM, MgCl2 20 mM, NaF 30 mM was mixed 1:1 ratio with precipitant containing MES 55.5 mM, imidazole 44.5 mM pH 6.5, 20% PEG500, 30 mM MgCl2, 30 mM CaCl2, 20% glycerol, 10% PEG4000. The crystals are further soaked with the precipitant supplemented with 50 mM MgCl2 and 100 mM NH4F |