X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.6 293 0.07 M Sodium acetate trihydrate pH 4.6, 5.6% w/v Polyethylene glycol 4,000, and 30% v/v Glycerol
Unit Cell:
a: 80.434 Å b: 80.434 Å c: 167.029 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 3.17 Solvent Content: 61.16
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 2.70 33.66 15039 768 95.52 0.2314 0.2730 64.61
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
2.7 33.66 95.5 0.140 ? 12.6 12 ? 15099 ? ? 59.92
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 2.70 2.83 100 ? ? 2.6 12.3 ?
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 NSLS-II BEAMLINE 17-ID-2 0.97934 NSLS-II 17-ID-2
Software
Software Name Purpose Version
PHENIX refinement 2.0_5936
AutoPD data reduction .
Aimless data scaling .
PHASER phasing .
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