8WII
Crystal structure of E. coli ThrS catalytic domain mutant G463A in complex with Obafluorin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-06-04 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.979183 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 90.402, 108.812, 113.771 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 78.640 - 2.980 |
R-factor | 0.2481 |
Rwork | 0.246 |
R-free | 0.29800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.242 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.640 | 3.140 |
High resolution limit [Å] | 2.980 | 2.980 |
Number of reflections | 23547 | 3379 |
<I/σ(I)> | 6.8 | |
Completeness [%] | 99.6 | |
Redundancy | 4.2 | |
CC(1/2) | 0.995 | 0.773 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.02 M D-glucose, 0.02 M D-mannose, 0.02 M D-galactose, 0.02 M L-fucose, 0.02 M D-xylose, 0.02 M N-acetyl-D-glucosamine, 0.05 M sodium HEPES, 0.05 M MOPS acid pH 7.5, 12.5% v/v MPD, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350. |