X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 277 0.16 M calcium acetate, 0.08 M MES (pH 6.5), 14.4% w/v PEG 8000, protein solution 9 mg/ml in 50 mM MOPS, 200 mM NaCl, 5% glycerol (pH 6.5 at 277 K)
Unit Cell:
a: 70.130 Å b: 94.340 Å c: 120.850 Å α: 90.000° β: 101.140° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 3.70 Solvent Content: 66.79
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 2.92 47.17 33589 1678 99.57 0.2072 0.2426 94.89
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
2.92 47.56 99.5 ? ? 14.77 6.94 ? 33597 ? ? 86.83
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 2.92 3.10 99.6 ? ? 2.05 7.12 ?
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 P13 (MX1) 1.54981 PETRA III, EMBL c/o DESY P13 (MX1)
Software
Software Name Purpose Version
PHENIX refinement 1.21.1_5286
MxCuBE data collection .
XDS data reduction .
XDS data scaling .
PHASER phasing .
PHENIX model building .
Coot model building .
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