Mass: 18.015 Da / Num. of mol.: 843 / 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: 2.29 Å3/Da / Density % sol: 46.34 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop Details: Sample preincubated with 2 mM copper(II) acetate. Reservoir consisting of 20 mM MgCl2, 0.1 M HEPES pH 7.5, 22% polyacrylic acid 5100 sodium salt. Temp details: Room temperature
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 1.35 Å
Detector
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: May 27, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.35 Å / Relative weight: 1
Reflection
Resolution: 1.37→31.08 Å / Num. obs: 82114 / % possible obs: 91.4 % / Redundancy: 3.9 % / CC1/2: 0.998 / Rsym value: 0.051 / Net I/σ(I): 18.2
Reflection shell
Resolution: 1.37→1.39 Å / Redundancy: 3.2 % / CC1/2: 0.863 / Rsym value: 0.287 / % possible all: 84.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0230
refinement
PDB_EXTRACT
3.22
dataextraction
MOSFLM
datareduction
pointless
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: 6H1Z
Resolution: 1.37→27.65 Å / Cor.coef. Fo:Fc: 0.985 / Cor.coef. Fo:Fc free: 0.972 / SU B: 2.509 / SU ML: 0.043 / SU R Cruickshank DPI: 0.0583 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.058 / ESU R Free: 0.057 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1555
3737
5 %
RANDOM
Rwork
0.1049
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-
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obs
0.1074
71213
83.43 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
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