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: 4.45M Sodium malonate (pH7) injected into concentrated protein for a final malonate concentration of 3.2M. Sit for 1 hour at room temperature. Spin in spin concentrator for 2 hours. Sit at ...Details: 4.45M Sodium malonate (pH7) injected into concentrated protein for a final malonate concentration of 3.2M. Sit for 1 hour at room temperature. Spin in spin concentrator for 2 hours. Sit at room temperature for 4 hours. Crystals are harvested and resuspended in 3.0M 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: Crystals injected 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: 13060 / Num. obs: 13060 / % possible obs: 98.39 % / Redundancy: 992 % / 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: 0.966 / Cor.coef. Fo:Fc free: 0.957 / SU B: 1.46 / SU ML: 0.053 / Cross valid method: THROUGHOUT / ESU R: 0.09 / ESU R Free: 0.087 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18119
685
5 %
RANDOM
Rwork
0.15355
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obs
0.15492
13060
98.39 %
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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