X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 291.15 0.1 M BIS-TRIS at pH 6.5 and 28% w/v polyethylene glycol monomethyl ether 2,000.
Unit Cell:
a: 54.118 Å b: 79.241 Å c: 86.533 Å α: 102.168° β: 96.996° γ: 99.404°
Symmetry:
Space Group: P 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 FREE R-VALUE 2.00 41.61 90051 4536 97.44 0.1951 0.2244 69.31
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
2.0 41.61 97.44 0.06872 ? 9.56 3.5 ? 90117 ? ? 35.31
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 2.0 2.02 96.19 ? ? 1.14 3.6 ?
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
SYNCHROTRON APS BEAMLINE 23-ID-B 1.033167 APS 23-ID-B
Software
Software Name Purpose Version
PHENIX refinement 1.21.2_5419
XDS data reduction 0.86
Aimless data scaling 0.8.2
MOLREP phasing 11.9.02
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