X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.0 291 3.6 - 3.8 M Sodium Malonate (pH 6.0)
Unit Cell:
a: 24.808 Å b: 39.106 Å c: 44.898 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 1.8 Solvent Content: 29.82
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 THROUGHOUT 0.567 11.27 96279 4743 74.2 0.0761 0.0841 6.72
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
0.567 29.489 94.1 0.045 ? 24.7 13.62 ? 96302 ? ? ?
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 1.740 29.489 100.0 ? ? 123.45 13.38 ?
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) 0.4640 PETRA III, EMBL c/o DESY P14 (MX2)
Software
Software Name Purpose Version
MxCuBE data collection .
XDS data reduction BUILT=20250714
autoPROC data processing autoPROC 2025-07-17
Aimless data scaling 0.8.2
STARANISO data scaling 3.0.12
BUSTER phasing BUSTER 2025-09-05
BUSTER refinement BUSTER 2025-09-05
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