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9QGC

Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 mutant Q204K

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsPETRA III, DESY BEAMLINE P11
Synchrotron sitePETRA III, DESY
BeamlineP11
Temperature [K]100
Detector technologyPIXEL
Collection date2023-08-14
DetectorDECTRIS EIGER2 X 16M
Wavelength(s)1.0332
Spacegroup nameP 21 21 21
Unit cell lengths55.360, 68.560, 90.040
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution47.159 - 1.239
Rwork0.129
R-free0.16330
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.011
RMSD bond angle1.922
Data reduction softwareXDS (Jun 30, 2024)
Data scaling softwareXDS (Jun 30, 2024)
Phasing softwarePHASER (2.8.3)
Refinement softwareREFMAC (5.8.0430 (refmacat 0.4.100))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.310
High resolution limit [Å]1.2391.240
Number of reflections9745415219
<I/σ(I)>15.051.32
Completeness [%]99.597
Redundancy9.316.66
CC(1/2)0.9990.522
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1MICROBATCH29325 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

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