X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.2 293 peptide dissolved in 20% acetate. 0.2 M NaCl, 0.1 M Sodium/potassium phosphate pH 6.2, 50 % v/v PEG 200
Unit Cell:
a: 71.067 Å b: 38.703 Å c: 22.936 Å α: 90.000° β: 101.980° γ: 90.000°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.07 Solvent Content: 40.61
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 1.13 33.82 22599 1159 98.75 0.1164 0.1227 10.82
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
1.02 33.82 86.9 0.083 ? 14.2 11.8 ? 27275 ? ? 8.40
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 3.22 20.93 99.1 ? ? 40.1 13.7 ?
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 PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) 0.9763 PETRA III, EMBL c/o DESY P14 (MX2)
Software
Software Name Purpose Version
PHENIX refinement 1.21.2_5419
autoPROC data reduction .
STARANISO data scaling .
Arcimboldo phasing .
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