X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 293.15 12% PEG8000, 0.1M Calcium acetate hydrate, and 0.15 M Sodium cacodylate pH 7.5
Unit Cell:
a: 137.572 Å b: 137.572 Å c: 137.572 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 2 3
Crystal Properties:
Matthew's Coefficient: 3.12 Solvent Content: 60.60
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 FREE R-VALUE 2.70 23.96 22619 1152 98.60 0.23475 0.29725 46.472
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
2.7 23.96 98.57 0.1085 ? 20.23 6.5 ? 23912 ? ? 39.33
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 2.7 2.796 99.49 ? ? 2.94 5.6 ?
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 MICROMAX-007 HF 1.54 ? ?
Software
Software Name Purpose Version
REFMAC refinement 5.8.0403
PDB_EXTRACT data extraction .
CrysalisPro data reduction .
Aimless data scaling .
MOLREP phasing .
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