Mass: 18.015 Da / Num. of mol.: 61 / 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: 2.17 Å3/Da / Density % sol: 43.35 %
Crystal grow
Temperature: 282 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 18% PEG 8,000, 0.2 M calcium acetate, 0.1 M sodium cacodylate pH 6.5, 12 mg/mL Protein, Protein was preincubated with 1 mM ZPP and 1 mM PSA1 [27-32]
Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 14, 2015
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97856 Å / Relative weight: 1
Reflection
Resolution: 2.82→45.7 Å / Num. obs: 68702 / % possible obs: 98.3 % / Redundancy: 4.3 % / Rsym value: 0.126 / Net I/σ(I): 11.1
Reflection shell
Resolution: 2.82→2.829 Å / Redundancy: 4.4 % / Mean I/σ(I) obs: 3.3 / Num. unique obs: 704 / Rsym value: 0.426 / % possible all: 98.1
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
autoPROC
datascaling
PHASER
phasing
Refinement
Resolution: 2.82→45.7 Å / Cor.coef. Fo:Fc: 0.867 / Cor.coef. Fo:Fc free: 0.794 / SU B: 19.602 / SU ML: 0.39 / Cross valid method: THROUGHOUT / ESU R Free: 0.458 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26965
3296
4.8 %
RANDOM
Rwork
0.22669
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obs
0.22881
65404
98.28 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å