X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6 293 125 mM MES, pH 6; 17 %w/v Polyethylene glycol 4000; 175 mM Ammonium sulfate
Unit Cell:
a: 65.481 Å b: 126.719 Å c: 226.168 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.9 Solvent Content: 57.65
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 2.300 64.798 84461 4221 99.844 ? 0.2469 44.576
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
2.1 64.798 99.9 0.291 ? 11.6 24 ? 110584 ? 1 27
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 2.1 2.14 99.2 ? ? 1.1 10.2 ?
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
ROTATING ANODE BRUKER X8 PROTEUM 1.5418 ? ?
Software
Software Name Purpose Version
REFMAC refinement 5.8.0425
SAINT data reduction 8.38A
SADABS data scaling 2016/2
PHASER phasing 2.8.3
MOLREP phasing 11.7.02
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