X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 292.15 The best diffracting crystals grew in condition A3 of the Morpheus screen consisting of 0.12 M divalents mix, 0.1 M Buffer System 1 pH 6.5 and 30% v/v Precipitant Mix 3 (https://calibrescientific.com/en/products/MDL-MD1-47 ).
Unit Cell:
a: 162.46 Å b: 80.56 Å c: 82.74 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 21 21 2
Crystal Properties:
Matthew's Coefficient: 2.81 Solvent Content: 56.26
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 2.280 73.8 50336 2364 99.988 ? 0.2782 83.452
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
2.28 73.83 100 ? ? 11.6 13.7 ? 50337 ? ? ?
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 2.31 2.35 100 ? ? ? 13 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 113.15 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON DIAMOND BEAMLINE I04 0.95374 Diamond I04
Software
Software Name Purpose Version
REFMAC refinement 5.8.0430 (refmacat 0.4.88)
DIALS data reduction .
Aimless data scaling .
MOLREP phasing .
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