X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.7 277 Tris HCl pH 7.7-7.8 , sodium 4-(hydroxymercury)benzoate , VAPOR DIFFUSION, HANGING DROP, temperature 277K
Unit Cell:
a: 42.000 Å b: 41.350 Å c: 72.340 Å α: 90.00° β: 104.35° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.08 Solvent Content: 40.80
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 THROUGHOUT 1.89 20.00 18123 977 98.64 0.1983 0.23862 13.278
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
1.89 20.0 99.0 ? 0.12 ? 4.6 ? 19119 2.0 0 ?
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 1.89 1.97 ? ? 0.46 ? 3.0 1920
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100.0 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SEALED TUBE OXFORD DIFFRACTION ENHANCE ULTRA 1.5418 ? ?
Software
Software Name Purpose Version
REFMAC refinement 5.2.0005
CrysalisPro data collection Oxford Diffraction2006
CrysalisPro data reduction Oxford Diffraction2006
SCALA data scaling .
AMoRE phasing .
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