X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.5 298 0.1 M Sodium Acetate Trihydrate pH 4.5, 2M Sodium Formate (30 % Ethylene Glycol)
Unit Cell:
a: 79.010 Å b: 149.096 Å c: 167.033 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: I 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.34 Solvent Content: 47.52
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 2.96 25.23 19835 1036 99.41 0.22081 0.27017 46.949
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
2.96 51.63 99.86 ? ? 4.8 5.1 ? 20959 ? ? 49.73
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 2.96 3.14 99.86 ? ? ? 5.1 ?
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 1.54179 ? ?
Software
Software Name Purpose Version
REFMAC refinement 5.8.0430
Aimless data scaling .
MOLREP phasing .
PDB_EXTRACT data extraction .
iMOSFLM data reduction .
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