Mass: 18.015 Da / Num. of mol.: 295 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 2.41 Å3/Da / Density % sol: 48.92 %
Crystal grow
Temperature: 289 K / Method: vapor diffusion, sitting drop Details: 0.2 M Li2SO4, 0.1 M CAPS:NaOH pH 10.5, 1.2 M/NaH2PO4, 0.8 M K2HPO4, cryo 2.4 M K2HPO4
Resolution: 1.05→28.531 Å / SU ML: 0.08 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 12.49 / Stereochemistry target values: ML / Details: Hydrogen atoms have been added in riding positions
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.141
1145
1 %
random
Rwork
0.1226
-
-
-
obs
0.1228
114252
99.43 %
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Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.05→28.531 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1766
0
34
295
2095
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.014
1978
X-RAY DIFFRACTION
f_angle_d
1.603
2718
X-RAY DIFFRACTION
f_dihedral_angle_d
13.315
720
X-RAY DIFFRACTION
f_chiral_restr
0.101
318
X-RAY DIFFRACTION
f_plane_restr
0.009
364
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.0501-1.0979
0.2212
151
0.1909
13578
X-RAY DIFFRACTION
96
1.0979-1.1558
0.1446
132
0.1312
14172
X-RAY DIFFRACTION
100
1.1558-1.2282
0.1078
162
0.1007
14143
X-RAY DIFFRACTION
100
1.2282-1.323
0.1288
154
0.0904
14128
X-RAY DIFFRACTION
100
1.323-1.4561
0.1062
128
0.0852
14204
X-RAY DIFFRACTION
100
1.4561-1.6668
0.109
146
0.0876
14231
X-RAY DIFFRACTION
100
1.6668-2.0999
0.1126
138
0.1192
14259
X-RAY DIFFRACTION
100
2.0999-28.5411
0.1726
134
0.1399
14392
X-RAY DIFFRACTION
99
+
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