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: 24.73 Å b: 39.237 Å c: 45.14 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 1.8 Solvent Content: 29.72
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 0.434 20.92 245522 12376 85.1 0.0685 0.0725 4.38
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
0.433 20.921 96.2 0.0562 ? 23.92 26.62 ? 245905 ? ? ?
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 1.264 20.921 100.0 ? ? 71.92 27.84 12295
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) 0.38573 PETRA III, EMBL c/o DESY P14 (MX2)
Software
Software Name Purpose Version
BUSTER refinement 2.10.4
MxCuBE data collection .
XDS data reduction Jan 19, 2025 (2025-11-03)
autoPROC data processing 20260314
Aimless data scaling 0.8.2
STARANISO data scaling 3.0.19 (17-01-2026)
BUSTER phasing 2.10.4 (2026-02-17)
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