X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.40 292.0 PEG4000, MAGNESIUM CHLORIDE, TRIS-HCL, ACETATE, GLYCEROL, pH 8.40, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K
Unit Cell:
a: 42.351 Å b: 47.210 Å c: 71.306 Å α: 90.00° β: 105.61° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 1.92 Solvent Content: 33.4
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 1.65 30.00 22944 1659 93.6 0.1957 0.2363 ?
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
1.65 40.0 98.7 0.071 ? 13.9123 2.730 32443 32443 0.0 0.0 21.5
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 1.65 1.71 98.0 ? ? 2.000 2.431 3203
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 ? NSLS X9B
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
AMoRE phasing .
SHELXL-97 refinement .
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