X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 291 0.2 Mammonium tartrate dibasic 20% w/v polyethylene glycol (PEG) 3350
Unit Cell:
a: 91.925 Å b: 176.748 Å c: 152.416 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: C 2 2 21
Crystal Properties:
Matthew's Coefficient: 3.01 Solvent Content: 59.13
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 3.25 47.17 19932 998 99.83 0.2595 0.3014 168.78
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
3.249 47.17 99.83 0.1419 ? 9.46 7.1 ? 19932 ? ? 123.30
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 3.25 3.42 99.72 ? ? 0.64 7.2 ?
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
SYNCHROTRON LNLS SIRIUS BEAMLINE MANACA 0.9772 LNLS SIRIUS MANACA
Software
Software Name Purpose Version
MxCuBE data collection .
autoPROC data processing MNCAutoProc
XDS data reduction .
Aimless data scaling .
Coot model building .
PHASER phasing .
PHENIX refinement 1.21.2_5419
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