X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.0 293.15 0.25M potassium thiocyanate, 25% (w/v) PEG MME 2000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
Unit Cell:
a: 54.230 Å b: 54.230 Å c: 72.010 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 31 2 1
Crystal Properties:
Matthew's Coefficient: 2.21 Solvent Content: 43.74
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 THROUGHOUT 2.60 19.67 3936 201 100.0 ? 0.255 29.8
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
2.60 19.67 97.77 0.0967 0.142 0.0967 4.93 4029 3936 0.0 0.0 21.8
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 2.60 2.70 95.70 ? 0.455 4.17 5.01 401
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 ESRF BEAMLINE ID23-2 0.873 ESRF ID23-2
Software
Software Name Purpose Version
ADSC data collection Quantum
PHASER phasing .
CNS refinement 1.1
XDS data reduction .
XDS data scaling .
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