Mass: 18.015 Da / Num. of mol.: 6 / 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: 2.79 Å3/Da / Density % sol: 56 % Description: AN INITIAL LOW RESOLUTION MODEL WAS BUILT BASED ON A SE-MET MAD PHASING. THIS INITIAL MODEL WAS USED AS A MOLECULAR REPLACEMENT MODEL FOR THE HIGHER RESOLUTION NATIVE DATA SET THAT IS DESCRIBED HERE.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.9→52.1 Å / Num. obs: 15836 / % possible obs: 97.6 % / Redundancy: 4 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 14.6
Reflection shell
Resolution: 2.9→3.08 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 3.3 / % possible all: 99
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Processing
Software
Name
Version
Classification
XDS
datareduction
Aimless
datascaling
SHARP
phasing
PHASER
phasing
REFMAC
5.7.0032
refinement
Refinement
Method to determine structure: MAD Starting model: NONE Resolution: 2.9→52.21 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.895 / SU B: 16.352 / SU ML: 0.309 / Cross valid method: THROUGHOUT / ESU R Free: 0.411 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. A 3-WAVELENGTH SE-MAD EXPERIMENT WAS CARRIED OUT TO GET AN INITIAL MODEL. THIS MODEL WAS USED AS A MOLECULAR REPLACEMENT MODEL FOR THE ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. A 3-WAVELENGTH SE-MAD EXPERIMENT WAS CARRIED OUT TO GET AN INITIAL MODEL. THIS MODEL WAS USED AS A MOLECULAR REPLACEMENT MODEL FOR THE HIGHER RESOLUTION STRUCTURE DESCRIBED IN THIS ENTRY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26861
805
5.1 %
RANDOM
Rwork
0.19106
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obs
0.19511
15031
96.53 %
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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