X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.8 293 PEG 4000 14 % (w/v) ADA buffer 0.1 M Ammonium Acetate 0.1 M DMSO 5 % (v/v) NAD+ 1.4 mM Compound 2.5 mM
Unit Cell:
a: 90.83 Å b: 90.83 Å c: 185.07 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: I 41 2 2
Crystal Properties:
Matthew's Coefficient: 3.31 Solvent Content: 62.83
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 FOURIER SYNTHESIS THROUGHOUT 1.514 34.277 60351 3138 99.9 0.1624 0.1796 27.68
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
1.514 34.277 99.9 0.0792 ? 21.76 17.98 ? 60351 ? ? ?
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 4.107 34.277 99.3 ? ? 60.96 16.08 3242
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 ESRF BEAMLINE MASSIF-3 0.96770 ESRF MASSIF-3
Software
Software Name Purpose Version
BUSTER refinement 2.10.4
autoPROC data processing 1.0.5
XSCALE data scaling .
TRUNCATE data processing 8.0.017
BUSTER phasing .
XDS data reduction .
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