X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 289.15 45% W/V Pentaerythritol Propoxylate (17/8 PO/OH), 100mM Tris pH 8.5.
Unit Cell:
a: 47.621 Å b: 104.618 Å c: 101.601 Å α: 90.00° β: 90.22° γ: 90.00°
Symmetry:
Space Group: P 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.73 Solvent Content: 54.88
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 SAD THROUGHOUT 2.785 47.621 24449 1297 97.64 0.2186 0.2704 ?
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
2.785 50.00 98.4 0.145 ? 4.9 13.6 ? 24493 ? ? ?
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 2.80 2.85 94.6 ? ? ? 12.3 ?
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 SSRF BEAMLINE BL19U1 0.97915 SSRF BL19U1
Software
Software Name Purpose Version
PHENIX refinement (1.13-2988)
HKL-2000 data scaling .
DENZO data reduction .
PDB_EXTRACT data extraction .
AutoSol phasing .
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