8SUJ
Joint X-ray/neutron structure of Thermus thermophilus serine hydroxymethyltransferase (TthSHMT) in internal aldimine state
Experimental procedure
Experimental method | LAUE |
Source type | NUCLEAR REACTOR |
Source details | ORNL High Flux Isotope Reactor BEAMLINE CG4D |
Synchrotron site | ORNL High Flux Isotope Reactor |
Beamline | CG4D |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2022-03-29 |
Detector | MAATEL IMAGINE |
Wavelength(s) | 2.8-4.5 |
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 | 0.210 |
R-free | 0.23900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
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] | 47.780 | 2.420 | 2.070 |
High resolution limit [Å] | 2.300 | 2.300 | 2.000 |
Rmerge | 0.161 | 0.281 | 0.364 |
Rpim | 0.080 | 0.145 | 0.118 |
Number of reflections | 32586 | 4490 | 6226 |
<I/σ(I)> | 4.3 | 2.9 | 3.9 |
Completeness [%] | 85.4 | 74.7 | 99.6 |
Redundancy | 4.1 | 3.8 | 5.2 |
CC(1/2) | 0.943 | 0.637 | 0.882 |
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 |