9FEB
Short-chain dehydrogenase/reductase (SDR) from Thermus caliditerrae in complex with NADP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-07-16 |
Detector | DECTRIS EIGER2 X CdTe 16M |
Wavelength(s) | 0.976250 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.621, 121.862, 162.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.800 - 1.698 |
R-factor | 0.177 |
Rwork | 0.176 |
R-free | 0.19800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.980 |
Data reduction software | autoPROC |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.8) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 97.582 | 1.869 |
High resolution limit [Å] | 1.698 | 1.698 |
Rmerge | 0.129 | 1.250 |
Rpim | 0.048 | 0.483 |
Number of reflections | 91711 | 4586 |
<I/σ(I)> | 8.72 | 1.6 |
Completeness [%] | 94.3 | 65.3 |
Redundancy | 8.1 | 7.6 |
CC(1/2) | 0.997 | 0.702 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293.15 | 0.1M Tris, 0.2M magnesium chloride, and 6% w/v PEG8000 |