Mass: 18.015 Da / Num. of mol.: 1427 / 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
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Sample preparation
Crystal
Density Matthews: 2.09 Å3/Da / Density % sol: 41.27 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7 Details: Protein Solution (20 mg/ml protein, 0.05 M NaCl, and 0.010 M MOPS pH 7) mixed in a 1:1 ratio with the Well Solution (23% PEG 3350, 200mM MgCl2, and 100mM BTP pH 7.0). Cryoprotected with 23% ...Details: Protein Solution (20 mg/ml protein, 0.05 M NaCl, and 0.010 M MOPS pH 7) mixed in a 1:1 ratio with the Well Solution (23% PEG 3350, 200mM MgCl2, and 100mM BTP pH 7.0). Cryoprotected with 23% PEG 3350, 200mM MgCl2,100mM BTP pH 7.0, and 15% ethylene glycol
Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 13, 2012 / Details: mirrors and beryllium lenses
Radiation
Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97857 Å / Relative weight: 1
Reflection
Redundancy: 11.5 % / Number: 1641294 / Rmerge(I) obs: 0.058 / Χ2: 1.69 / D res high: 1.51 Å / D res low: 50 Å / Num. obs: 142188 / % possible obs: 90.5
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
ID
Rmerge(I) obs
Chi squared
Redundancy
4.1
50
1
0.037
3.271
13.2
3.25
4.1
1
0.039
2.274
12.6
2.84
3.25
1
0.052
2.638
11.8
2.58
2.84
1
0.058
2.333
11.4
2.4
2.58
1
0.066
2.233
11.1
2.26
2.4
1
0.066
2.024
10.8
2.14
2.26
1
0.071
1.983
10.6
2.05
2.14
1
0.081
2.021
10.6
1.97
2.05
1
0.089
1.871
10.7
1.9
1.97
1
0.096
1.586
10.9
1.84
1.9
1
0.105
1.336
11.3
1.79
1.84
1
0.118
1.199
11.6
1.74
1.79
1
0.134
1.08
12
1.7
1.74
1
0.153
1.029
12.2
1.66
1.7
1
0.18
0.971
12.4
1.63
1.66
1
0.198
0.94
12.6
1.59
1.63
1
0.215
0.93
12.6
1.56
1.59
1
0.226
0.872
11.7
1.54
1.56
1
0.262
0.832
10.7
1.51
1.54
1
0.306
0.811
10.2
Reflection
Resolution: 1.51→50 Å / Num. obs: 142188 / % possible obs: 90.5 % / Redundancy: 11.5 % / Biso Wilson estimate: 12.53 Å2 / Rmerge(I) obs: 0.058 / Χ2: 1.689 / Net I/av σ(I): 51.882 / Net I/σ(I): 13 / Num. measured all: 1641294
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
1.51-1.54
10.2
0.306
6142
0.811
79.2
1.54-1.56
10.7
0.262
6258
0.832
80.9
1.56-1.59
11.7
0.226
6174
0.872
79.4
1.59-1.63
12.6
0.215
6280
0.93
80.8
1.63-1.66
12.6
0.198
6319
0.94
81.5
1.66-1.7
12.4
0.18
6367
0.971
81.5
1.7-1.74
12.2
0.153
6424
1.029
82.3
1.74-1.79
12
0.134
6588
1.08
84.7
1.79-1.84
11.6
0.118
6762
1.199
87.2
1.84-1.9
11.3
0.105
6992
1.336
89.5
1.9-1.97
10.9
0.096
7255
1.586
92.8
1.97-2.05
10.7
0.089
7469
1.871
95.5
2.05-2.14
10.6
0.081
7629
2.021
97.2
2.14-2.26
10.6
0.071
7688
1.983
98
2.26-2.4
10.8
0.066
7763
2.024
99.2
2.4-2.58
11.1
0.066
7862
2.233
99.4
2.58-2.84
11.4
0.058
7909
2.333
99.8
2.84-3.25
11.8
0.052
7929
2.638
99.9
3.25-4.1
12.6
0.039
8033
2.274
100
4.1-50
13.2
0.037
8345
3.271
99.7
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
SOLVE
phasing
PDB_EXTRACT
3.14
dataextraction
PHENIX
(phenix.refine: 1.8_1069)
refinement
Refinement
Method to determine structure: SAD / Resolution: 1.51→37.914 Å / SU ML: 0.12 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 14.82 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.1605
13405
5.02 %
Rwork
0.117
253649
-
obs
0.1192
267054
88.14 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
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