Mass: 18.015 Da / Num. of mol.: 157 / 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: 2.14 Å3/Da / Density % sol: 43.44 % Description: SAD DATA NOT DEPOSITED. SAD STRUCTURE WAS USED TO SUBSEQUENTLY SOLVE NATIVE STRUCTURES VIA MOLECULAR REPLACEMENT.
Crystal grow
pH: 8 Details: CRYSTALLIZATION CONDITIONS: 0.1 M AMINO ACIDS, 0.1 M BUFFER SYSTEM 1 (PH 6.5), 30.00% (V/V) EDO_P8K (THESE ARE COMPONENTS OF THE MORPHEUS SCREEN FROM MOLECULAR DIMENSIONS)
Monochromator: DOUBLE CRYSTAL MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9763 Å / Relative weight: 1
Reflection
Resolution: 2.03→40.82 Å / Num. obs: 17229 / % possible obs: 97.2 % / Redundancy: 2.3 % / Rmerge(I) obs: 0.15 / Net I/σ(I): 4.8
Reflection shell
Resolution: 2.03→2.08 Å / Redundancy: 2.3 % / Rmerge(I) obs: 0.6 / Mean I/σ(I) obs: 1.9 / % possible all: 95.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0071
refinement
XDS
datareduction
Aimless
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.03→40.82 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.91 / SU B: 5.456 / SU ML: 0.15 / Cross valid method: THROUGHOUT / ESU R: 0.244 / ESU R Free: 0.194 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS AND U VALUES WERE REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2333
856
5 %
RANDOM
Rwork
0.17559
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obs
0.17843
16372
97.23 %
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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