X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.2 293.15 1.8 M sodium phosphate monobasic monohydrate and potassium phosphate dibasic at pH 8.2
Unit Cell:
a: 53.133 Å b: 53.133 Å c: 109.983 Å α: 90° β: 90° γ: 120°
Symmetry:
Space Group: P 32 2 1
Crystal Properties:
Matthew's Coefficient: 2.4515 Solvent Content: 49.858
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 2.000 22.530 12681 616 99.748 ? 0.2518 42.365
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 28.67 99.9 ? ? 23.5 14.66 ? 12737 ? ? ?
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 2.05 ? ? ? 4.5 ? ?
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 1.54184 ? ?
Software
Software Name Purpose Version
REFMAC refinement 5.8.0425
CrysalisPro data reduction .
CrysalisPro data scaling .
MOLREP phasing .
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