X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.6 292.0 PEG4000, MAGNESIUM CHLORIDE, ACETATE, GLYCEROL , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K
Unit Cell:
a: 73.372 Å b: 37.843 Å c: 58.018 Å α: 90.00° β: 117.18° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 1.92 Solvent Content: 33.45
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 1.25 30.00 26465 1932 94.6 0.0968 0.1319 15.307
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
1.25 30.0 99.6 0.092 ? 12.2875 3.211 39345 39345 0.0 0.0 12.3
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 1.25 1.29 99.0 ? ? 1.678 3.079 3863
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100.0 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON NSLS BEAMLINE X9B 0.96394 NSLS X9B
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
AMoRE phasing .
SHELXL-97 refinement .
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