Mass: 18.015 Da / Num. of mol.: 122 / Source method: isolated from a natural source / Formula: H2O
Sequence details
P16 TO S103 WITH C-TERMINAL HISTAG
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 1.9 Å3/Da / Density % sol: 35.3 % / Description: NONE
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Wavelength: 1.5418
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.6→20 Å / Num. obs: 12488 / % possible obs: 99.3 % / Observed criterion σ(I): 3 / Redundancy: 13 % / Biso Wilson estimate: 13.52 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 52.1
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0088
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: OTHER / Resolution: 1.6→56.7 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.94 / SU B: 2.094 / SU ML: 0.075 / Cross valid method: THROUGHOUT / ESU R: 0.113 / ESU R Free: 0.108 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23998
594
4.8 %
RANDOM
Rwork
0.20884
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obs
0.2104
11789
99.2 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK