X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 298 20% PEG3350, 50mM calcium chloride, 100mM tris, 5mM Acetyl-CoA, pH 8.5, VAPOR DIFFUSION, temperature 298K
Unit Cell:
a: 73.0 Å b: 64.5 Å c: 74.4 Å α: 90.0° β: 104.5° γ: 90.0°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.02 Solvent Content: 39.09
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 . THROUGHOUT 1.7 30 73939 3730 99.26 0.145 0.192 16.997
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
1.700 50.000 99.500 0.126 ? 13.14 6.6 74330 73958 1.4 2 ?
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 1.70 1.76 97.3 ? ? 3.4 6.3 7166
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 110 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON APS BEAMLINE 21-ID-F 0.97872 APS 21-ID-F
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
REFMAC refinement .
PDB_EXTRACT data extraction 3.006
BLU-MAX data collection .
SHARP phasing .
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