X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.0 293 MES, sodium chloride, sodium citrate , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Unit Cell:
a: 36.150 Å b: 81.080 Å c: 83.860 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.15 Solvent Content: 42.92
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 2.0 15.0 16093 1612 96.1 0.201 0.275 35.9
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 27.0 97 0.030 ? 72.5 4.4 16274 71885 0.0 0.0 22.4
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 2.02 2.07 86.5 ? ? ? ? ?
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 RU200 ? ? ?
Software
Software Name Purpose Version
PHASES phasing .
X-PLOR refinement 3.851
XDS data reduction .
AUTOMAR data reduction .
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