Mass: 18.015 Da / Num. of mol.: 64 / 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: 2.15 Å3/Da / Density % sol: 42.69 %
Crystal grow
Temperature: 282 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 16 % PEG 8,000, 50 mM calcium acetate, 0.1 M sodium cacodylate, 8 mg/mL protein, Protein was preincubated with 1 mM presegetalin A1 [14-32]
Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Feb 2, 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: 2.94→44.9 Å / Num. obs: 61150 / % possible obs: 98.8 % / Redundancy: 3.9 % / Rsym value: 0.127 / Net I/σ(I): 11
Reflection shell
Resolution: 2.94→2.95 Å / Redundancy: 3.9 % / Mean I/σ(I) obs: 2.8 / Num. unique obs: 637 / Rsym value: 0.506 / % possible all: 98.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
autoPROC
datascaling
PHASER
phasing
Refinement
Resolution: 2.94→44.9 Å / Cor.coef. Fo:Fc: 0.923 / Cor.coef. Fo:Fc free: 0.883 / SU B: 18.074 / SU ML: 0.328 / Cross valid method: THROUGHOUT / ESU R Free: 0.428 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22742
3094
5.1 %
RANDOM
Rwork
0.18633
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obs
0.18843
58051
98.76 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å