Journal: To be Published Title: Crystal Structures of Scorpion Alpha-Toxinsmutants Reveal Conformational Constraints that Dictate Preference for Mammalian Brain Voltage-Gated Na- Channels Authors: Frolow, F. / Kahn, R. / Gurevitz, M.
Mass: 18.015 Da / Num. of mol.: 109 / Source method: isolated from a natural source / Formula: H2O
-
Details
Compound details
ENGINEERED RESIDUE IN CHAIN A, ALA 58 TO LEU
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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: 2.65 Å3/Da / Density % sol: 53.6 % / Description: NONE
Crystal grow
Details: 0.01 M HEXADECYLTRIMETHYLAMMONIUM BROMIDE, 0.5 M SODIUM CHLORIDE, 0.01 M MAGNESIUM CHLORIDE HEXAHYDRATE PROTEIN MOLECULE WAS OF 10MG/ML DISSOLVED IN DISTILLED WATER
Resolution: 1.08→29.003 Å / SU ML: 0.17 / σ(F): 1.34 / Phase error: 8.66 / Stereochemistry target values: ML Details: FOLLOWING THE COLLECTION OF THE DATASET, THE SYMMETRY RELATED REFLECTIONS WERE AVERAGED TO GET INDEPENDENT SET OF REFLECTIONS.40503 IS THE NUMBER UNIQUE REFLECTIONS(FRIEDEL PAIRS AVERAGED). ...Details: FOLLOWING THE COLLECTION OF THE DATASET, THE SYMMETRY RELATED REFLECTIONS WERE AVERAGED TO GET INDEPENDENT SET OF REFLECTIONS.40503 IS THE NUMBER UNIQUE REFLECTIONS(FRIEDEL PAIRS AVERAGED).75550 IS THE NUMBER OF INDEPENDENT REFLECTIONS WITH SEPARATED FRIEDEL PAIRS THAT WERE USED FOR ANOMALOUS DIFFERENCE FOURIR METHOD TO CHECK BEHAVIOUR OF SULFUR ATOMS IN DISULFIDE BRIDGES.
Rfactor
Num. reflection
% reflection
Rfree
0.1234
3734
4.9 %
Rwork
0.1204
-
-
obs
0.1205
75550
99.96 %
Solvent computation
Shrinkage radii: 0.41 Å / VDW probe radii: 0.6 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 62.925 Å2 / ksol: 0.412 e/Å3
Displacement parameters
Biso mean: 12.07 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
0 Å2
2-
-
0 Å2
0 Å2
3-
-
-
0 Å2
Refinement step
Cycle: LAST / Resolution: 1.08→29.003 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
517
0
41
109
667
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.012
618
X-RAY DIFFRACTION
f_angle_d
1.694
821
X-RAY DIFFRACTION
f_dihedral_angle_d
15.148
245
X-RAY DIFFRACTION
f_chiral_restr
0.097
75
X-RAY DIFFRACTION
f_plane_restr
0.009
103
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.0805-1.0942
0.1715
138
0.2004
2632
X-RAY DIFFRACTION
100
1.0942-1.1086
0.1981
138
0.1852
2689
X-RAY DIFFRACTION
100
1.1086-1.1237
0.1602
136
0.1604
2654
X-RAY DIFFRACTION
100
1.1237-1.1398
0.167
137
0.1471
2637
X-RAY DIFFRACTION
100
1.1398-1.1568
0.1363
141
0.1406
2664
X-RAY DIFFRACTION
100
1.1568-1.1749
0.1353
139
0.1343
2660
X-RAY DIFFRACTION
100
1.1749-1.1941
0.1542
142
0.1257
2662
X-RAY DIFFRACTION
100
1.1941-1.2147
0.1274
140
0.1229
2654
X-RAY DIFFRACTION
100
1.2147-1.2368
0.123
141
0.1282
2660
X-RAY DIFFRACTION
100
1.2368-1.2606
0.1415
134
0.1204
2670
X-RAY DIFFRACTION
100
1.2606-1.2863
0.1118
141
0.1092
2632
X-RAY DIFFRACTION
100
1.2863-1.3143
0.1152
136
0.1095
2681
X-RAY DIFFRACTION
100
1.3143-1.3449
0.1104
141
0.1043
2631
X-RAY DIFFRACTION
100
1.3449-1.3785
0.0882
140
0.0989
2672
X-RAY DIFFRACTION
100
1.3785-1.4158
0.1134
142
0.0868
2668
X-RAY DIFFRACTION
100
1.4158-1.4575
0.1103
139
0.0892
2674
X-RAY DIFFRACTION
100
1.4575-1.5045
0.0974
139
0.0852
2649
X-RAY DIFFRACTION
100
1.5045-1.5583
0.0906
140
0.0813
2664
X-RAY DIFFRACTION
100
1.5583-1.6207
0.0942
136
0.0794
2656
X-RAY DIFFRACTION
100
1.6207-1.6944
0.0919
134
0.0828
2665
X-RAY DIFFRACTION
100
1.6944-1.7837
0.104
140
0.0917
2679
X-RAY DIFFRACTION
100
1.7837-1.8955
0.107
133
0.0983
2648
X-RAY DIFFRACTION
100
1.8955-2.0418
0.1241
140
0.1046
2671
X-RAY DIFFRACTION
100
2.0418-2.2472
0.0993
141
0.1025
2653
X-RAY DIFFRACTION
100
2.2472-2.5722
0.1293
132
0.1137
2656
X-RAY DIFFRACTION
100
2.5722-3.24
0.1221
138
0.1301
2682
X-RAY DIFFRACTION
100
3.24-29.0138
0.1529
136
0.17
2653
X-RAY DIFFRACTION
99
+
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