X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.0 298 20% w/v polyethylene glycol 6000, 0.1 M citric acid (pH 5.0), 30% v/v 2-methylpentane-2,4-diol
Unit Cell:
a: 51.310 Å b: 55.280 Å c: 99.820 Å α: 90.00° β: 94.85° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.49 Solvent Content: 50.68
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 1.66 34.23 65694 1999 99.46 0.2240 0.2475 ?
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
1.66 34.23 99.5 0.069 ? 15.4 6.0 ? 65711 ? ? ?
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 1.66 1.70 94.7 ? ? 2.7 4.0 ?
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 SSRF BEAMLINE BL19U1 0.97954 SSRF BL19U1
Software
Software Name Purpose Version
PHENIX refinement (1.21.1_5286: ???)
PDB_EXTRACT data extraction .
XDS data reduction .
XDS data scaling .
MOLREP phasing .
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