X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.2 295 MCSG-3 well A2 solution (0.1 M Sodium Phosphate Dibasic: Citric Acid, pH 4.2, 2 M Ammonium Sulfate)
Unit Cell:
a: 55.182 Å b: 66.003 Å c: 177.789 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: I 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.40 Solvent Content: 48.70
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 2.21 44.45 16154 801 97.15 0.2770 0.3246 48.75
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
2.21 44.45 99.9 ? ? 3.0 4.8 ? 16166 ? ? 33.85
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 2.214 2.253 ? ? ? 0.7 4.9 ?
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-1 0.92020 NSLS-II 17-ID-1
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
autoPROC data reduction .
autoPROC data scaling .
PHENIX phasing .
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