protein serine/threonine phosphatase activity / protein-serine/threonine phosphatase / protein dephosphorylation / metal ion binding / nucleus Similarity search - Function
Mass: 18.015 Da / Num. of mol.: 216 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 3.16 Å3/Da / Density % sol: 61.04 %
Crystal grow
Temperature: 277 K / Method: sitting drop / pH: 6.5 Details: PEG 3350, Na-Formate, pH 6.5, sitting drop, temperature 277K
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
100
1
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
ALS
8.2.1
1
1
SYNCHROTRON
ALS
8.2.1
2
0.979485
Detector
Type
ID
Detector
Date
ADSC QUANTUM 315r
1
CCD
Jul 13, 2010
ADSC QUANTUM 315r
2
CCD
Jul 13, 2010
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
1
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1
1
2
0.979485
1
Reflection
Redundancy: 7.6 % / Av σ(I) over netI: 27.24 / Number: 251355 / Rmerge(I) obs: 0.09 / Χ2: 1.25 / D res high: 2 Å / D res low: 50 Å / Num. obs: 33061 / % possible obs: 99.9
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
5.43
50
99.9
1
0.066
4.257
7.2
4.31
5.43
99.8
1
0.066
2.976
7.4
3.76
4.31
99.9
1
0.068
2.482
7.6
3.42
3.76
100
1
0.073
2.431
7.7
3.17
3.42
100
1
0.076
1.539
7.9
2.99
3.17
100
1
0.083
1.241
8
2.84
2.99
100
1
0.096
1.096
8.1
2.71
2.84
100
1
0.115
0.916
8.1
2.61
2.71
100
1
0.122
0.745
8.1
2.52
2.61
100
1
0.136
0.674
8.1
2.44
2.52
100
1
0.167
0.649
8.1
2.37
2.44
100
1
0.181
0.579
8.1
2.31
2.37
100
1
0.207
0.558
8.1
2.25
2.31
99.9
1
0.309
0.728
8.2
2.2
2.25
100
1
0.36
1.169
8
2.15
2.2
100
1
0.324
0.506
7.8
2.11
2.15
99.9
1
0.374
0.499
7.1
2.07
2.11
99.9
1
0.416
0.484
6.5
2.03
2.07
100
1
0.473
0.459
6.1
2
2.03
98.7
1
0.525
0.44
5.7
Reflection
Resolution: 1.96→50 Å / Num. obs: 34990 / % possible obs: 100 % / Redundancy: 9.5 % / Rmerge(I) obs: 0.079 / Χ2: 0.786 / Net I/σ(I): 9.8
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.96-1.99
9.5
0.474
1702
0.449
1,2
100
1.99-2.03
9.7
0.377
1736
0.475
1,2
100
2.03-2.07
9.7
0.306
1721
0.491
1,2
100
2.07-2.11
9.7
0.29
1713
0.54
1,2
100
2.11-2.16
9.7
0.245
1708
0.524
1,2
100
2.16-2.21
9.7
0.207
1724
0.54
1,2
100
2.21-2.26
9.7
0.189
1708
0.655
1,2
100
2.26-2.32
9.7
0.159
1741
0.61
1,2
100
2.32-2.39
9.7
0.14
1720
0.609
1,2
100
2.39-2.47
9.7
0.125
1729
0.618
1,2
100
2.47-2.56
9.7
0.114
1742
0.668
1,2
100
2.56-2.66
9.7
0.099
1725
0.682
1,2
100
2.66-2.78
9.6
0.097
1756
0.799
1,2
100
2.78-2.93
9.6
0.089
1735
0.968
1,2
100
2.93-3.11
9.5
0.084
1758
1.118
1,2
100
3.11-3.35
9.3
0.077
1763
1.287
1,2
100
3.35-3.69
9
0.071
1766
1.386
1,2
100
3.69-4.22
8.7
0.063
1788
1.293
1,2
100
4.22-5.32
9
0.058
1819
1.162
1,2
100
5.32-50
8.6
0.05
1936
0.934
1,2
99.9
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
NB
SCALEPACK
datascaling
SOLVE
phasing
PHENIX
1.6.1_357
refinement
PDB_EXTRACT
3.1
dataextraction
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.96→35.996 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8754 / SU ML: 0.23 / σ(F): 1.34 / Phase error: 18.83 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2075
1753
5.02 %
Rwork
0.1813
-
-
obs
0.1826
34919
99.89 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 38.329 Å2 / ksol: 0.326 e/Å3
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