X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 287 0.1 M HEPES, pH 7.0, 17% PEG3350
Unit Cell:
a: 55.249 Å b: 81.625 Å c: 88.717 Å α: 90.00° β: 96.60° γ: 90.00°
Symmetry:
Space Group: I 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.94 Solvent Content: 58.13
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-VALUE 1.90 30.26 26466 1338 85.8 ? 0.215 38.63
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
1.90 30.26 99.9 0.095 ? 11.0 3.9 ? 30828 ? ? ?
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 1.90 1.97 100.0 ? ? 1.2 3.9 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 293 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
ROTATING ANODE RIGAKU MICROMAX-007 HF 1.5406 ? ?
Software
Software Name Purpose Version
nCNS refinement 1.0.8
PHASER phasing .
CrysalisPro data reduction .
Aimless data scaling .
Mantid data reduction .
LAUENORM data scaling .
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