Mass: 18.015 Da / Num. of mol.: 52 / 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: 2.19 Å3/Da / Density % sol: 43.94 %
Crystal grow
Temperature: 282 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 20% PEG 8,000, 0.1 M calcium acetate, 0.1 M sodium cacodylate pH 6.5, 10 mg/mL protein, Protein was preincubated with 1 mm ZPP and 1 mM PSA1 [27-32]
Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Oct 31, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97857 Å / Relative weight: 1
Reflection
Resolution: 3.3→45.2 Å / Num. obs: 43560 / % possible obs: 98.9 % / Redundancy: 3.9 % / Rsym value: 0.13 / Net I/σ(I): 10.2
Reflection shell
Resolution: 3.3→3.311 Å / Redundancy: 3.9 % / Mean I/σ(I) obs: 5 / Num. unique obs: 423 / Rsym value: 0.279 / % possible all: 99.5
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
autoPROC
datascaling
PHASER
phasing
Refinement
Resolution: 3.3→45.2 Å / Cor.coef. Fo:Fc: 0.924 / Cor.coef. Fo:Fc free: 0.87 / SU B: 24.51 / SU ML: 0.397 / Cross valid method: THROUGHOUT / ESU R Free: 0.549 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21969
2089
4.8 %
RANDOM
Rwork
0.17247
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obs
0.17473
41469
98.88 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å