8H8P
Crystal structure of thiomorpholine-carboxylate dehydrogenase from Candida parapsilosis.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | RRCAT INDUS-2 BEAMLINE PX-BL21 |
Synchrotron site | RRCAT INDUS-2 |
Beamline | PX-BL21 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-10-09 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.97895 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 84.755, 92.553, 169.864 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.840 - 2.500 |
R-factor | 0.2198 |
Rwork | 0.219 |
R-free | 0.24540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | AlphaFold2 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.543 |
Data reduction software | XDS |
Data scaling software | PHENIX (1.19.2_4158) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 22.840 | 2.589 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.090 | 1.000 |
Number of reflections | 46859 | 4586 |
<I/σ(I)> | 17.02 | 1.69 |
Completeness [%] | 99.7 | 99.96 |
Redundancy | 5.4 | 5.6 |
CC(1/2) | 0.998 | 0.585 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100mM Tris-Cl, 75mM MgCl2, 300mM NaCl, 100mM Sodium pyruvate, 30% PEG 3350, 0.5mM Beta-mercaptoethanol |