X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.8 277 24% w/v PEG1500, 100 mM CdCl2, 100 mM Na acetate, pH 4.8. Cryoprotectant: 2-methyl-2.4-pentanediol
Unit Cell:
a: 89.692 Å b: 23.693 Å c: 72.756 Å α: 90.000° β: 99.930° γ: 90.000°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 1.70 Solvent Content: 27.76
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 1.78 18.46 14127 722 95.19 0.1841 0.2086 25.34
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
1.78 18.46 95.1 0.047 ? 17.12 3.4 ? 14128 ? ? 17.72
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 1.783 1.829 68.9 ? ? 3.79 ? ?
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 1.54178 ? ?
Software
Software Name Purpose Version
PHENIX refinement 1.19.2_4158
XDS data reduction .
XSCALE data scaling VERSION July 4, 2012 BUILT=20130706
PHASER phasing .
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