X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 9 277 0.016 M NiCl2, 0.1 M Tris-HCl, 16% polyethylene glycol monomethyl ether 2000, and 0.13 M glycine, pH 9, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Unit Cell:
a: 27.919 Å b: 77.087 Å c: 95.179 Å α: 90.00° β: 96.01° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.21 Solvent Content: 44.24
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 ? 2.0 24.797 26272 1314 96.45 0.1919 0.2408 ?
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
2.0 50 98.3 ? ? ? ? 27256 26788 2 2 ?
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 2.00 2.03 99.4 ? ? 11.7 4.1 ?
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 APS BEAMLINE 22-BM 1.0001 APS 22-BM
Software
Software Name Purpose Version
PHENIX refinement 1.7_650
SOLVE phasing .
REFMAC refinement 5.5.0072
DENZO data reduction .
HKL-2000 data scaling .
HKL-2000 data collection .
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