Mass: 18.015 Da / Num. of mol.: 92 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 1.88 Å3/Da / Density % sol: 34.5 %
Crystal grow
Temperature: 295 K / Method: liquid diffusion / pH: 7 Details: Combine and vortex 4.45M sodium malonate with 100 uL protein (135 mg/ml initial concentration) for a final sodium malonate concentration of 3.2M. Let stand at room temperature for 1 hour. ...Details: Combine and vortex 4.45M sodium malonate with 100 uL protein (135 mg/ml initial concentration) for a final sodium malonate concentration of 3.2M. Let stand at room temperature for 1 hour. Spin at 10,000g for 2 hours in small spin concentrators. Vortex and let stand at room temperature for 4 hours. Harvest crystals and rebuffer with 3.0M sodium malonate. PH range: 6.95-7.05 / Temp details: Ambient Room Temperature
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Data collection
Diffraction
Mean temperature: 295 K Ambient temp details: Injection of crystals into vacuum. No temperature control.
Diffraction source
Source: FREE ELECTRON LASER / Site: SLAC LCLS / Beamline: CXI / Wavelength: 1.31 Å
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.31 Å / Relative weight: 1
Reflection
Resolution: 1.6→19.31 Å / Num. all: 13039 / Num. obs: 13039 / % possible obs: 98.72 % / Redundancy: 300 % / Net I/σ(I): 10
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0069
refinement
CrystFEL
datareduction
CrystFEL
datascaling
Refinement
Resolution: 1.6→19.31 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.887 / SU B: 3.719 / SU ML: 0.119 / Cross valid method: THROUGHOUT / ESU R: 0.123 / ESU R Free: 0.123 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25832
655
4.8 %
RANDOM
Rwork
0.2083
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obs
0.21068
13039
98.72 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK