X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.00 ? 8% PEG 8000, 200MM KCL, 50MM NA2B4O7, 5% GLYCEROL, PH 8.5
Unit Cell:
a: 101.724 Å b: 111.694 Å c: 160.873 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 3 Solvent Content: 58.7
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 OTHER THROUGHOUT 2.70 91.67 48640 2454 95.3 0.203 0.281 48.29
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
2.700 92.000 96.8 0.09000 ? 15.2000 4.500 ? 49501 ? 2.000 64.70
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 2.70 2.77 78.9 ? 2.400 3.30
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100.0 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
ROTATING ANODE RIGAKU MICROMAX-007 HF ? ? ?
Software
Software Name Purpose Version
REFMAC refinement 5.2.0005
DENZO data reduction .
SCALEPACK data scaling .
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