X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.6 294.15 0.6-1.6 M ammonium sulfate, 0.25-1 M lithium sulfate, 0.1 M sodium citrate (pH 5.6).
Unit Cell:
a: 61.644 Å b: 104.595 Å c: 106.609 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.30 Solvent Content: 46.46
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 2.32 47.54 30574 1998 99.79 0.1973 0.2452 45.57
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
2.32 47.54 99.80 ? ? 7.94 11.2 ? 30574 ? ? 43.67
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 2.32 2.46 ? ? ? 1.09 ? ?
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 LNLS SIRIUS BEAMLINE MANACA 0.97714 LNLS SIRIUS MANACA
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
XDS data reduction VERSION Jun 30, 2023 BUILT=20230630
pointless data scaling 1.12.14
PHENIX phasing 2.8.3
Coot model building 0.9.8.7
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