8SUI
Joint X-ray/neutron structure of Thermus thermophilus serine hydroxymethyltransferase (TthSHMT) in internal aldimine state with L-Ser bound in a pre-Michalis complex
Experimental procedure
Experimental method | LAUE |
Source type | SPALLATION SOURCE |
Source details | ORNL Spallation Neutron Source BEAMLINE MANDI |
Synchrotron site | ORNL Spallation Neutron Source |
Beamline | MANDI |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 2022-08-10 |
Detector | ORNL ANGER CAMERA |
Wavelength(s) | 2-4.16 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.807, 83.334, 95.568 |
Unit cell angles | 90.00, 91.68, 90.00 |
Refinement procedure
Resolution | 40.000 - 2.300 |
Rwork | 0.204 |
R-free | 0.22100 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.000 |
Data reduction software | CrysalisPro |
Data scaling software | CrysalisPro |
Phasing software | PHASER |
Refinement software | nCNS (1.0.8) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 14.430 | 2.380 | 2.070 |
High resolution limit [Å] | 2.300 | 2.300 | 2.000 |
Rmerge | 0.228 | 0.245 | 0.459 |
Rpim | 0.097 | 0.115 | 0.258 |
Number of reflections | 39816 | 3920 | 6227 |
<I/σ(I)> | 10.3 | 4.7 | 2.7 |
Completeness [%] | 97.0 | ||
Redundancy | 5.3 | 4.4 | 4.2 |
CC(1/2) | 0.918 | 0.638 | 0.667 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 289 | 40 mM NaOAc pH 5.5, 1.0 M (NH4)2SO4, and 0.5 M Li2SO4 |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 289 | 40 mM NaOAc pH 5.5, 1.0 M (NH4)2SO4, and 0.5 M Li2SO4 |