Journal: Biochemistry / Year: 2012 Title: X-ray Structures of Magnesium and Manganese Complexes with the N-Terminal Domain of Calmodulin: Insights into the Mechanism and Specificity of Metal Ion Binding to an EF-Hand. Authors: Senguen, F.T. / Grabarek, Z.
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.075 Å / Relative weight: 1
Reflection
Redundancy: 27.4 % / Av σ(I) over netI: 18.29 / Number: 251118 / Rmerge(I) obs: 0.157 / Χ2: 1.33 / D res high: 1.8 Å / D res low: 50 Å / Num. obs: 9179 / % possible obs: 100
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
3.88
50
99.9
1
0.145
1.248
28.1
3.08
3.88
100
1
0.142
1.086
32.7
2.69
3.08
99.8
1
0.15
1.186
26.4
2.44
2.69
100
1
0.175
1.41
25.9
2.27
2.44
100
1
0.206
1.564
26.4
2.13
2.27
100
1
0.249
1.577
26.7
2.03
2.13
100
1
0.307
1.502
26.7
1.94
2.03
100
1
0.37
1.403
27
1.86
1.94
100
1
0.463
1.248
26.7
1.8
1.86
100
1
0.592
1.119
26.4
Reflection
Resolution: 1.8→50 Å / Num. obs: 9179 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 27.4 % / Biso Wilson estimate: 31.869 Å2 / Rmerge(I) obs: 0.157 / Χ2: 1.325 / Net I/σ(I): 12.9
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.8-1.86
26.4
0.592
891
1.119
1
100
1.86-1.94
26.7
0.463
873
1.248
1
100
1.94-2.03
27
0.37
876
1.403
1
100
2.03-2.13
26.7
0.307
895
1.502
1
100
2.13-2.27
26.7
0.249
905
1.577
1
100
2.27-2.44
26.4
0.206
885
1.564
1
100
2.44-2.69
25.9
0.175
915
1.41
1
100
2.69-3.08
26.4
0.15
925
1.186
1
99.8
3.08-3.88
32.7
0.142
958
1.086
1
100
3.88-50
28.1
0.145
1056
1.248
1
99.9
-
Processing
Software
Name
Version
Classification
NB
MOSFLM
datareduction
SCALEPACK
datascaling
REFMAC
5.6.0117
refinement
PDB_EXTRACT
3.1
dataextraction
DENZO
datareduction
Refinement
Method to determine structure: SAD / Resolution: 1.8→35.73 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.965 / Occupancy max: 1 / Occupancy min: 0.1 / SU B: 3.259 / SU ML: 0.095 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.117 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES: REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2279
433
4.8 %
RANDOM
Rwork
0.201
-
-
-
obs
0.2023
9098
99.75 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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