X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.4 277 ammonium sulfate, sodium acetate, 2-mercaptoethanol, EDTA, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Unit Cell:
a: 84.888 Å b: 84.888 Å c: 143.397 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 31 2 1
Crystal Properties:
Matthew's Coefficient: 1.98 Solvent Content: 37.8
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 AB INITIO THROUGHOUT 1.27 10.00 139140 7796 94.1 0.134 0.1737 ?
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 50 99.0 ? ? ? ? 165296 163644 ? 1.0 ?
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 1.25 1.29 100 ? ? ? ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 298 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON SPRING-8 BEAMLINE BL41XU 0.71 SPring-8 BL41XU
Software
Software Name Purpose Version
SHELX model building .
SHELXL-97 refinement .
HKL-2000 data reduction .
SCALEPACK data scaling .
CNS phasing 1.1
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