X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.0 293 10% PEG 4000, 0.1 M sodium citrate (pH 6.0), 0.2 M magnesium chloride
Unit Cell:
a: 102.367 Å b: 138.128 Å c: 178.320 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: I 2 2 2
Crystal Properties:
Matthew's Coefficient: 2.82 Solvent Content: 56.44
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 FOURIER SYNTHESIS FREE R-VALUE 1.71 33.62 67151 3322 49.42 0.1914 0.2390 39.63
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
1.71 109 49.4 0.070 ? 17.9 8.3 ? 67184 ? ? 32.54
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 1.710 1.951 7.6 ? ? 1.9 7.4 ?
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 SSRF BEAMLINE BL10U2 0.97918 SSRF BL10U2
Software
Software Name Purpose Version
REFMAC refinement 5.8.0267
PHENIX refinement 1.20.1_4487
XDS data reduction .
Aimless data scaling .
STARANISO data scaling .
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