X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 291 0.1 M sodium acetate, 0.1 M MES buffer, 30% PEG-2000 MME, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Unit Cell:
a: 73.955 Å b: 49.734 Å c: 94.736 Å α: 90.000° β: 110.670° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 1.77 Solvent Content: 30.0
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 SAD THROUGHOUT 1.800 45.3 60036 3022 99.360 0.154 0.191 17.026
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
1.800 45.3 100.000 0.119 ? 21.273 4.900 60173 60173 0 0 27
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 1.80 1.83 100.00 ? ? 2.39 4.90 2997
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 APS BEAMLINE 19-ID 0.9792 APS 19-ID
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
REFMAC refinement 5.5.0054
PDB_EXTRACT data extraction 3.006
SBC-Collect data collection .
SHELXD phasing .
MLPHARE phasing .
DM phasing .
SOLVE phasing .
RESOLVE phasing .
HKL-3000 phasing .
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