X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.3 293 sodium citrate, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Unit Cell:
a: 76.63 Å b: 27.25 Å c: 39.68 Å α: 90.00° β: 111.0° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 1.96 Solvent Content: 36.82
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 MAD THROUGHOUT 1.75 19.84 7847 830 98.9 ? 0.231 20.4
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
1.75 20.0 99.9 0.055 0.055 ? 7.1 ? 7922 0.0 0.0 13.5
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 1.75 1.81 100 ? 0.224 ? ? 795
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 SPRING-8 BEAMLINE BL44B2 0.9740, 0.9801 SPring-8 BL44B2
Software
Software Name Purpose Version
CNS refinement 1.0
HKL-2000 data reduction .
SCALEPACK data scaling .
CNS phasing .
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