X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.6 293 2% tacsimate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 16% PEG3350
Unit Cell:
a: 84.802 Å b: 84.802 Å c: 245.940 Å α: 90.000° β: 90.000° γ: 120.000°
Symmetry:
Space Group: P 61 2 2
Crystal Properties:
Matthew's Coefficient: 2.81 Solvent Content: 56.20
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 1.200 70.469 162967 8303 99.957 ? 0.1488 12.788
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
1.16 73.43 100 ? ? 11.6 39 ? 180225 ? 0.5 ?
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 1.16 1.18 100 ? ? ? 6.1 ?
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 0.80 Diamond I03
Software
Software Name Purpose Version
REFMAC refinement 5.8.0267
xia2 data reduction .
xia2 data scaling .
MOLREP phasing .
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