9QGC
Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 mutant Q204K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-08-14 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.360, 68.560, 90.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.159 - 1.239 |
Rwork | 0.129 |
R-free | 0.16330 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.922 |
Data reduction software | XDS (Jun 30, 2024) |
Data scaling software | XDS (Jun 30, 2024) |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0430 (refmacat 0.4.100)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.310 |
High resolution limit [Å] | 1.239 | 1.240 |
Number of reflections | 97454 | 15219 |
<I/σ(I)> | 15.05 | 1.32 |
Completeness [%] | 99.5 | 97 |
Redundancy | 9.31 | 6.66 |
CC(1/2) | 0.999 | 0.522 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 293 | 25 mM sodium phosphate pH 7.2, 75 mM NaCl, 25 mM Tris-HCl pH 8.5, 0.1 M NH4Cl, 5 mM CaCl2, 15% (w/v) PEG 6000 |