X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 298 2.0 M (NH4)2SO4, Tris, 0.2 M LiSO4, 10% Ethylene Glycol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Unit Cell:
a: 71.385 Å b: 81.448 Å c: 91.135 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 3.04 Solvent Content: 59.56
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 1.590 60.750 71059 3592 99.230 0.173 0.192 33.363
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
1.59 60.750 99.700 0.042 0.032 13.200 7.800 71141 71141 0 0 ?
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 1.59 1.66 100.00 ? 0.54 2.84 7.70 7049
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 NSLS BEAMLINE X4A 0.9793 NSLS X4A
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
SHELX phasing .
REFMAC refinement 5.2.0005
PDB_EXTRACT data extraction 2.000
CBASS data collection .
HKL-2000 data reduction .
SHELXD phasing .
SHELXE model building .
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