X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 291.15 0.2 M Ammonium iodide, 20% (w/v) PEG3350, 20 mg/mL TdOppA, supplemented with 40 mg/mL DKEVMGILSTALRSMLLTGRDEHGDE (SAR) peptide
Unit Cell:
a: 110.290 Å b: 50.950 Å c: 112.000 Å α: 90.00° β: 109.42° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.30 Solvent Content: 46.60
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 THROUGHOUT 1.87 45.93 92735 4811 99.91 0.20891 0.24163 27.401
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
1.87 45.93 99.88 0.09806 ? 10.14 6.7 ? 97540 ? ? 37.78
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 1.87 1.937 99.62 ? ? ? 5.7 ?
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 CLSI BEAMLINE 08ID-1 0.9537 CLSI 08ID-1
Software
Software Name Purpose Version
MxDC data collection .
autoPROC data reduction .
SCALA data scaling .
PHASER phasing .
PHENIX model building .
PHENIX refinement 1.20.1_4487
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