X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293 Resevoir contained 400 mM Li2SO4, 22% (w/v) PEG 3350, and 0.1 mM HEPES at pH 7.5. Enzyme solution contained 8 mM NAD+ and 10 mM 2S-Hydroxy-3,3-dimethylbutyric acid. Crystal was soaked in cryobuffer containing 20% PEG 200.
Unit Cell:
a: 104.336 Å b: 109.936 Å c: 154.004 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 2 21
Crystal Properties:
Matthew's Coefficient: 2.63 Solvent Content: 53.18
Refinement Statistics
Diffraction ID Structure Solution Method Cross Validation Method Resolution Limit (High) Resolution Limit (Low) Number of Reflections (Observed) Number of Reflections (R-free) Percent Reflections (Observed) R-Work R-Free Mean Isotropic
X-RAY DIFFRACTION MOLECULAR REPLACEMENT FREE R-VALUE 2.65 48.63 99172 1777 99.74 0.2686 0.2843 ?
Data Collection
Overall
Resolution Limit (High) Resolution Limit (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot
2.65 49.41 100.0 0.304 ? 7.6 6.8 ? 99172 ? ? ?
Highest Resolution Shell
# Resolution Limits (Low) Resolution Limits (High) Percent Possible (All) Percent Possible (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1 2.65 2.73 ? ? ? ? 7.1 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON ALS BEAMLINE 5.0.3 0.976 ALS 5.0.3
Software
Software Name Purpose Version
PHENIX refinement (1.21.2_5419: ???)
Aimless data scaling .
PDB_EXTRACT data extraction .
XDS data reduction .
PHASER phasing 1.21.2-5419
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