X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 292 1.1 M sodium malonate, 0.1 M HEPES pH 7.0, 0.5% (v/v) Jeffamine ED-2003
Unit Cell:
a: 80.717 Å b: 80.717 Å c: 138.042 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 61 2 2
Crystal Properties:
Matthew's Coefficient: 2.28 Solvent Content: 45.96
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 FOURIER SYNTHESIS FREE R-VALUE 1.10 38.74 107657 2162 99.99 0.1531 0.1701 ?
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
1.1 69.9 100 ? ? 9.6 40 ? 107770 ? ? 11.89
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 1.1 1.12 ? ? ? ? ? ?
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 PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) 0.72930 PETRA III, EMBL c/o DESY P13 (MX1)
Software
Software Name Purpose Version
PHENIX refinement (1.21.2_5419: ???)
REFMAC refinement 8.0
XDS data reduction .
PHASER phasing .
Coot model building .
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