X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.5 295 100 mM NaAc/HCl pH 4.5, 0.80 M NaCl
Unit Cell:
a: 77.526 Å b: 77.526 Å c: 37.438 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 43 21 2
Crystal Properties:
Matthew's Coefficient: 1.97 Solvent Content: 37.46
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 0.90 34.67 82946 2101 97.70 0.1195 0.1302 12.38
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
0.90 38.8 97.7 0.048 ? 31.0 21.5 ? 82953 ? ? 10.9
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 0.90 0.95 86.0 ? ? 2.23 8.0 ?
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 BESSY BEAMLINE 14.1 0.9184 BESSY 14.1
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
XDS data reduction 20161101
XDS data scaling 20161101
Coot model building 0.9.8.7
PHENIX phasing 1.20.1_4487
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