X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 310 the peptide was dissolved at approximately 1 mg/ml in 0.2 M acetate buffer containing 30% (v/v) acetonitrile and incubated at 310 K
Unit Cell:
a: 20.035 Å b: 18.703 Å c: 20.616 Å α: 90.000° β: 92.690° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 1.49 Solvent Content: 17.27
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 AB INITIO PHASING FREE R-VALUE 1.30 14.70 3771 382 97.44 0.2199 0.2335 8.57
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
1.30 14.70 98.94 ? ? 7.1 4.22 ? 3831 ? ? 6.26
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 1.30 1.35 98.44 ? ? ? ? ?
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
ROTATING ANODE RIGAKU PhotonJet-R 1.54184 ? ?
Software
Software Name Purpose Version
PHENIX refinement 1.21.2_5419
CrysalisPro data reduction .
CrysalisPro data scaling .
SHELXT phasing .
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