X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 294 0.18 M Sodium Acetate, 21.7 % PEG 3350
Unit Cell:
a: 63.788 Å b: 76.923 Å c: 97.892 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.76 Solvent Content: 55.47
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 1.36 48.95 62943 3053 60.45 0.1903 0.2194 22.92
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
1.359 60.484 91.9 0.099 ? 13.9 11.8 ? 62952 ? ? 16.06
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 1.359 1.488 56.0 ? ? 1.6 12.0 ?
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 P14 (MX2) 0.97626 PETRA III, EMBL c/o DESY P14 (MX2)
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
Coot model building 0.9.8
PHASER phasing 2.8.3
STARANISO data scaling 2.3.74
Aimless data scaling 0.7.7
XDS data reduction Jun 39, 2023 (BUILT 20230630)
autoPROC data processing 1.1.7
MxCuBE data collection v2
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