8WIG
Crystal structure of E. coli ThrS catalytic domain mutant G463S/Q484A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL10U2 |
Synchrotron site | SSRF |
Beamline | BL10U2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-04-09 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 90.127, 108.179, 112.418 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.210 - 3.220 |
R-factor | 0.2085 |
Rwork | 0.208 |
R-free | 0.22210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.425 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.950 | 3.390 |
High resolution limit [Å] | 3.220 | 3.220 |
Rmerge | 0.175 | 0.795 |
Rmeas | 0.198 | 0.894 |
Rpim | 0.091 | 0.404 |
Total number of observations | 83020 | 12319 |
Number of reflections | 18445 | 2637 |
<I/σ(I)> | 9.2 | 3 |
Completeness [%] | 99.9 | |
Redundancy | 4.5 | 4.7 |
CC(1/2) | 0.992 | 0.781 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.03 M magnesium chloride hexahydrate, 0.03 M calcium chloride dihydrate, 0.05 M sodium HEPES, 0.05 M MOPS acid pH 7.5, 20% v/v PEG 500 MME, 10% w/v PEG 20000. |