X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.7 293 100 mM MES pH 6.7, 11% PEG 4000 and 5% DMSO 150 nL Protein (5 mg/mL), 150 nL Crystallisation condition, 50 nL seed stock (1:250)
Unit Cell:
a: 67.742 Å b: 99.931 Å c: 104.108 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.60 Solvent Content: 52.77
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 2.044 72.093 31215 1594 68.674 ? 0.2319 35.256
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
2.044 72.093 93.2 0.1988 ? 9.71 13.21 ? 31215 ? ? ?
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 6.500 72.093 99.9 ? ? 27.37 12.73 1561
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 DIAMOND BEAMLINE I03 0.97625 Diamond I03
Software
Software Name Purpose Version
autoPROC data processing 1.0.5 20230614
XDS data reduction Jan 10, 2022
Aimless data scaling 0.7.9
STARANISO data scaling 2.3.94
REFMAC refinement 5.8.0425
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