X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 293 Morpheus (2-36, G12) 0.1 M Carboxylic acids, 0.1 M Buffer System 3 pH 8.5, 37.5 % v/v Precipitant Mix 4
Unit Cell:
a: 72.880 Å b: 95.020 Å c: 113.260 Å α: 77.68° β: 71.80° γ: 81.94°
Symmetry:
Space Group: P 1
Crystal Properties:
Matthew's Coefficient: 2.42 Solvent Content: 49.10
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 2.580 38.42 87105 4357 98.50 0.2136 0.2524 ?
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
2.58 38.42 98.5 0.113 ? 7.5 3.5 ? 87121 ? ? 48.948
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 2.58 2.62 ? 98.1 ? ? 3.6 ?
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 DIAMOND BEAMLINE I03 0.9795 Diamond I03
Software
Software Name Purpose Version
PHENIX refinement (1.14_3260: ???)
xia2 data scaling .
xia2 data reduction .
PHASER phasing .
PDB_EXTRACT data extraction .
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