9BPE
Joint X-ray/neutron structure of Thermus thermophilus serine hydroxymethyltransferase (TthSHMT) in internal aldimine state and folinic acid bound
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 | 2023-02-21 |
Detector | ORNL ANGER CAMERA |
Wavelength(s) | 2.0-4.16 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.764, 83.478, 95.558 |
Unit cell angles | 90.00, 91.52, 90.00 |
Refinement procedure
Resolution | 14.510 - 2.300 |
Rwork | 0.212 |
R-free | 0.23900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.000 |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 14.510 | 2.370 | 2.070 |
High resolution limit [Å] | 2.300 | 2.300 | 2.000 |
Rmerge | 0.216 | 0.266 | 0.462 |
Rpim | 0.109 | 0.141 | 0.279 |
Number of reflections | 38362 | 3307 | 6207 |
<I/σ(I)> | 7.3 | 3.2 | 2.2 |
Completeness [%] | 92.5 | 80.1 | 99.3 |
Redundancy | 4.1 | 3.7 | 3.6 |
CC(1/2) | 0.911 | 0.437 | 0.730 |
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, soaked in 40 mM NaOAc pH 5.5, 15% PEG 4000, and 10 mM folinic acid |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 289 | 40 mM NaOAc pH 5.5, 1.0 M (NH4)2SO4, and 0.5 M Li2SO4, soaked in 40 mM NaOAc pH 5.5, 15% PEG 4000, and 10 mM folinic acid |