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- PDB-2wcd: Crystal structure of the assembled cytolysin A pore -

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Basic information

Entry
Database: PDB / ID: 2wcd
TitleCrystal structure of the assembled cytolysin A pore
ComponentsHEMOLYSIN E, CHROMOSOMAL
KeywordsTOXIN / CYTOLYTIC PROTEIN / PORE-FORMING TOXIN / TRANSMEMBRANE PORE / MEMBRANE / SECRETED / CYTOLYSIS / PERIPLASM / HEMOLYSIS / TRANSMEMBRANE / DISULFIDE BOND
Function / homology
Function and homology information


modulation of apoptotic process in another organism / hemolysis in another organism / toxin activity / periplasmic space / host cell plasma membrane / extracellular region / identical protein binding / membrane
Similarity search - Function
Hemolysin E; Chain: A; / Hemolysin E; Chain: A; - #10 / Hemolysin E / Haemolysin E (HlyE) / Up-down Bundle / Mainly Alpha
Similarity search - Domain/homology
ETHYL MERCURY ION / Hemolysin E, chromosomal
Similarity search - Component
Biological speciesESCHERICHIA COLI (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 3.29 Å
AuthorsMueller, M. / Grauschopf, U. / Maier, T. / Glockshuber, R. / Ban, N.
CitationJournal: Nature / Year: 2009
Title: The Structure of a Cytolytic Alpha-Helical Toxin Pore Reveals its Assembly Mechanism
Authors: Mueller, M. / Grauschopf, U. / Maier, T. / Glockshuber, R. / Ban, N.
History
DepositionMar 11, 2009Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 5, 2009Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3May 8, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: HEMOLYSIN E, CHROMOSOMAL
B: HEMOLYSIN E, CHROMOSOMAL
C: HEMOLYSIN E, CHROMOSOMAL
D: HEMOLYSIN E, CHROMOSOMAL
E: HEMOLYSIN E, CHROMOSOMAL
F: HEMOLYSIN E, CHROMOSOMAL
G: HEMOLYSIN E, CHROMOSOMAL
H: HEMOLYSIN E, CHROMOSOMAL
I: HEMOLYSIN E, CHROMOSOMAL
J: HEMOLYSIN E, CHROMOSOMAL
K: HEMOLYSIN E, CHROMOSOMAL
L: HEMOLYSIN E, CHROMOSOMAL
M: HEMOLYSIN E, CHROMOSOMAL
N: HEMOLYSIN E, CHROMOSOMAL
O: HEMOLYSIN E, CHROMOSOMAL
P: HEMOLYSIN E, CHROMOSOMAL
Q: HEMOLYSIN E, CHROMOSOMAL
R: HEMOLYSIN E, CHROMOSOMAL
S: HEMOLYSIN E, CHROMOSOMAL
T: HEMOLYSIN E, CHROMOSOMAL
U: HEMOLYSIN E, CHROMOSOMAL
V: HEMOLYSIN E, CHROMOSOMAL
W: HEMOLYSIN E, CHROMOSOMAL
X: HEMOLYSIN E, CHROMOSOMAL
hetero molecules


Theoretical massNumber of molelcules
Total (without water)842,00672
Polymers830,98324
Non-polymers11,02348
Water00
1


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area134970 Å2
ΔGint-464.87 kcal/mol
Surface area290090 Å2
MethodPISA
2
A: HEMOLYSIN E, CHROMOSOMAL
B: HEMOLYSIN E, CHROMOSOMAL
C: HEMOLYSIN E, CHROMOSOMAL
D: HEMOLYSIN E, CHROMOSOMAL
E: HEMOLYSIN E, CHROMOSOMAL
F: HEMOLYSIN E, CHROMOSOMAL
G: HEMOLYSIN E, CHROMOSOMAL
H: HEMOLYSIN E, CHROMOSOMAL
I: HEMOLYSIN E, CHROMOSOMAL
J: HEMOLYSIN E, CHROMOSOMAL
K: HEMOLYSIN E, CHROMOSOMAL
L: HEMOLYSIN E, CHROMOSOMAL
hetero molecules


Theoretical massNumber of molelcules
Total (without water)421,00336
Polymers415,49212
Non-polymers5,51224
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area64440 Å2
ΔGint-221.05 kcal/mol
Surface area148070 Å2
MethodPISA
3
M: HEMOLYSIN E, CHROMOSOMAL
N: HEMOLYSIN E, CHROMOSOMAL
O: HEMOLYSIN E, CHROMOSOMAL
P: HEMOLYSIN E, CHROMOSOMAL
Q: HEMOLYSIN E, CHROMOSOMAL
R: HEMOLYSIN E, CHROMOSOMAL
S: HEMOLYSIN E, CHROMOSOMAL
T: HEMOLYSIN E, CHROMOSOMAL
U: HEMOLYSIN E, CHROMOSOMAL
V: HEMOLYSIN E, CHROMOSOMAL
W: HEMOLYSIN E, CHROMOSOMAL
X: HEMOLYSIN E, CHROMOSOMAL
hetero molecules


Theoretical massNumber of molelcules
Total (without water)421,00336
Polymers415,49212
Non-polymers5,51224
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area64460 Å2
ΔGint-220.78 kcal/mol
Surface area148080 Å2
MethodPISA
Unit cell
Length a, b, c (Å)111.430, 114.410, 270.550
Angle α, β, γ (deg.)94.44, 85.92, 102.55
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81
91
101
111
121
131
141
151
161
171
181
191
201
211
221
231
241
12
22
32
42
52
62
72
82
92
102
112
122
132
142
152
162
172
182
192
202
212
222
232
242
13
23
33
43
53
63
73
83
93
103
113
123
133
143
153
163
173
183
193
203
213
223
233
243
14
24
34
44
54
64
74
84
94
104
114
124
134
144
154
164
174
184
194
204
214
224
234
244
15
25
35
45
55
65
75
85
95
105
115
125
135
145
155
165
175
185
195
205
215
225
235
245
16
26
36
46
56
66
76
86
96
106
116
126
136
146
156
166
176
186
196
206
216
226
236
246

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111CHAIN A AND (RESID 8:28 )
211CHAIN B AND (RESID 8:28 )
311CHAIN C AND (RESID 8:28 )
411CHAIN D AND (RESID 8:28 )
511CHAIN E AND (RESID 8:28 )
611CHAIN F AND (RESID 8:28 )
711CHAIN G AND (RESID 8:28 )
811CHAIN H AND (RESID 8:28 )
911CHAIN I AND (RESID 8:28 )
1011CHAIN J AND (RESID 8:28 )
1111CHAIN K AND (RESID 8:28 )
1211CHAIN L AND (RESID 8:28 )
1311CHAIN M AND (RESID 8:28 )
1411CHAIN N AND (RESID 8:28 )
1511CHAIN O AND (RESID 8:28 )
1611CHAIN P AND (RESID 8:28 )
1711CHAIN Q AND (RESID 8:28 )
1811CHAIN R AND (RESID 8:28 )
1911CHAIN S AND (RESID 8:28 )
2011CHAIN T AND (RESID 8:28 )
2111CHAIN U AND (RESID 8:28 )
2211CHAIN V AND (RESID 8:28 )
2311CHAIN W AND (RESID 8:28 )
2411CHAIN X AND (RESID 8:28 )
112CHAIN A AND (RESID 29:41 OR RESID 170: 206 )
212CHAIN B AND (RESID 29:41 OR RESID 170: 206 )
312CHAIN C AND (RESID 29:41 OR RESID 170: 206 )
412CHAIN D AND (RESID 29:41 OR RESID 170: 206 )
512CHAIN E AND (RESID 29:41 OR RESID 170: 206 )
612CHAIN F AND (RESID 29:41 OR RESID 170: 206 )
712CHAIN G AND (RESID 29:41 OR RESID 170: 206 )
812CHAIN H AND (RESID 29:41 OR RESID 170: 206 )
912CHAIN I AND (RESID 29:41 OR RESID 170: 206 )
1012CHAIN J AND (RESID 29:41 OR RESID 170: 206 )
1112CHAIN K AND (RESID 29:41 OR RESID 170: 206 )
1212CHAIN L AND (RESID 29:41 OR RESID 170: 206 )
1312CHAIN M AND (RESID 29:41 OR RESID 170: 206 )
1412CHAIN N AND (RESID 29:41 OR RESID 170: 206 )
1512CHAIN O AND (RESID 29:41 OR RESID 170: 206 )
1612CHAIN P AND (RESID 29:41 OR RESID 170: 206 )
1712CHAIN Q AND (RESID 29:41 OR RESID 170: 206 )
1812CHAIN R AND (RESID 29:41 OR RESID 170: 206 )
1912CHAIN S AND (RESID 29:41 OR RESID 170: 206 )
2012CHAIN T AND (RESID 29:41 OR RESID 170: 206 )
2112CHAIN U AND (RESID 29:41 OR RESID 170: 206 )
2212CHAIN V AND (RESID 29:41 OR RESID 170: 206 )
2312CHAIN W AND (RESID 29:41 OR RESID 170: 206 )
2412CHAIN X AND (RESID 29:41 OR RESID 170: 206 )
113CHAIN A AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
213CHAIN B AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
313CHAIN C AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
413CHAIN D AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
513CHAIN E AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
613CHAIN F AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
713CHAIN G AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
813CHAIN H AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
913CHAIN I AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1013CHAIN J AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1113CHAIN K AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1213CHAIN L AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1313CHAIN M AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1413CHAIN N AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1513CHAIN O AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1613CHAIN P AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1713CHAIN Q AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1813CHAIN R AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
1913CHAIN S AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
2013CHAIN T AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
2113CHAIN U AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
2213CHAIN V AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
2313CHAIN W AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
2413CHAIN X AND (RESID 42:60 OR RESID 153: 169 OR RESID 207:222 )
114CHAIN A AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
214CHAIN B AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
314CHAIN C AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
414CHAIN D AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
514CHAIN E AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
614CHAIN F AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
714CHAIN G AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
814CHAIN H AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
914CHAIN I AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1014CHAIN J AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1114CHAIN K AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1214CHAIN L AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1314CHAIN M AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1414CHAIN N AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1514CHAIN O AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1614CHAIN P AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1714CHAIN Q AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1814CHAIN R AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
1914CHAIN S AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
2014CHAIN T AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
2114CHAIN U AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
2214CHAIN V AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
2314CHAIN W AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
2414CHAIN X AND (RESID 61:75 OR RESID 135: 152 OR RESID 223:240 )
115CHAIN A AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
215CHAIN B AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
315CHAIN C AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
415CHAIN D AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
515CHAIN E AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
615CHAIN F AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
715CHAIN G AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
815CHAIN H AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
915CHAIN I AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1015CHAIN J AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1115CHAIN K AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1215CHAIN L AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1315CHAIN M AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1415CHAIN N AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1515CHAIN O AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1615CHAIN P AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1715CHAIN Q AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1815CHAIN R AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
1915CHAIN S AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
2015CHAIN T AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
2115CHAIN U AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
2215CHAIN V AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
2315CHAIN W AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
2415CHAIN X AND (RESID 76:90 OR RESID 122: 134 OR RESID 241:258 OR RESID 284:289 OR RESID 304:305 )
116CHAIN A AND (RESID 91:121 OR RESID 259:283 )
216CHAIN B AND (RESID 91:121 OR RESID 259:283 )
316CHAIN C AND (RESID 91:121 OR RESID 259:283 )
416CHAIN D AND (RESID 91:121 OR RESID 259:283 )
516CHAIN E AND (RESID 91:121 OR RESID 259:283 )
616CHAIN F AND (RESID 91:121 OR RESID 259:283 )
716CHAIN G AND (RESID 91:121 OR RESID 259:283 )
816CHAIN H AND (RESID 91:121 OR RESID 259:283 )
916CHAIN I AND (RESID 91:121 OR RESID 259:283 )
1016CHAIN J AND (RESID 91:121 OR RESID 259:283 )
1116CHAIN K AND (RESID 91:121 OR RESID 259:283 )
1216CHAIN L AND (RESID 91:121 OR RESID 259:283 )
1316CHAIN M AND (RESID 91:121 OR RESID 259:283 )
1416CHAIN N AND (RESID 91:121 OR RESID 259:283 )
1516CHAIN O AND (RESID 91:121 OR RESID 259:283 )
1616CHAIN P AND (RESID 91:121 OR RESID 259:283 )
1716CHAIN Q AND (RESID 91:121 OR RESID 259:283 )
1816CHAIN R AND (RESID 91:121 OR RESID 259:283 )
1916CHAIN S AND (RESID 91:121 OR RESID 259:283 )
2016CHAIN T AND (RESID 91:121 OR RESID 259:283 )
2116CHAIN U AND (RESID 91:121 OR RESID 259:283 )
2216CHAIN V AND (RESID 91:121 OR RESID 259:283 )
2316CHAIN W AND (RESID 91:121 OR RESID 259:283 )
2416CHAIN X AND (RESID 91:121 OR RESID 259:283 )

NCS ensembles :
ID
1
2
3
4
5
6

NCS oper:
IDCodeMatrixVector
1given(-0.817755, -0.151962, -0.555144), (-0.145613, -0.878518, 0.454977), (-0.556843, 0.452896, 0.696284)20.45789, 27.10781, -0.4528
2given(-0.375075, 0.67754, -0.63266), (-0.903237, -0.420638, 0.085011), (-0.208523, 0.603328, 0.769749)26.80244, 12.88288, 5.36789
3given(-0.698968, -0.594565, -0.397411), (0.315969, -0.755268, 0.574225), (-0.641566, 0.275795, 0.715772)12.86597, 29.47523, -3.60355
4given(0.076504, 0.845249, -0.528868), (-0.996413, 0.045566, -0.071312), (-0.036178, 0.532427, 0.845703)23.65383, 4.71345, 6.48266
5given(-0.698949, 0.316888, -0.641134), (-0.595014, -0.755025, 0.275491), (-0.396772, 0.574038, 0.716276)25.55439, 20.8721, 2.81322
6given(0.548601, 0.759442, -0.349693), (-0.83269, 0.53394, -0.146752), (0.075266, 0.371694, 0.925299)16.17694, -1.04579, 5.45913
7given(0.881336, 0.445548, -0.157271), (-0.464606, 0.877766, -0.116911), (0.085958, 0.176106, 0.980611)7.65005, -2.69991, 3.13852
8given(0.884221, -0.459055, 0.086146), (0.440385, 0.880851, 0.173673), (-0.155608, -0.115628, 0.981028)-5.06455, 5.92039, -3.24503
9given(0.55435, -0.828818, 0.075872), (0.75618, 0.539647, 0.370098), (-0.347688, -0.147791, 0.925889)-6.09236, 14.20382, -5.74901
10given(0.09952, -0.994633, -0.028288), (0.847753, 0.069871, 0.525768), (-0.52097, -0.076306, 0.850157)-2.7793, 22.36233, -6.84497
11given(-0.364783, -0.908909, -0.202036), (0.685856, -0.409054, 0.601894), (-0.62971, 0.080993, 0.772596)4.40941, 28.01466, -6.06222
12given(0.555082, -0.521873, 0.647713), (-0.519848, -0.825538, -0.219647), (0.64934, -0.21479, -0.729536)104.04309, -45.26442, -285.43329
13given(0.785999, -0.089644, 0.611694), (-0.088286, -0.995566, -0.032457), (0.611892, -0.028493, -0.790428)95.97282, -47.27216, -287.74048
14given(0.787385, 0.378603, 0.486502), (0.378291, -0.91987, 0.103607), (0.486745, 0.102461, -0.867514)89.49883, -52.7585, -288.45761
15given(0.554364, 0.775958, 0.300948), (0.775453, -0.612882, 0.151815), (0.302248, 0.14921, -0.941479)86.27068, -61.03334, -287.18756
16given(0.143844, 0.983414, 0.110482), (0.983266, -0.154641, 0.096299), (0.111787, 0.094781, -0.989202)87.561, -69.47691, -284.47153
17given(-0.326356, 0.944622, -0.034377), (0.944738, 0.324771, -0.04466), (-0.031022, -0.047052, -0.998411)92.82442, -75.73962, -281.0029
18given(-0.733205, 0.673281, -0.095406), (0.67393, 0.70075, -0.234025), (-0.090709, -0.235886, -0.967538)100.58659, -78.15716, -277.75916
19given(-0.969467, 0.239068, -0.05459), (0.239232, 0.87315, -0.424708), (-0.053869, -0.4248, -0.903683)108.81294, -76.19955, -275.65903
20given(-0.970852, -0.22948, 0.069172), (-0.228432, 0.798558, -0.556888), (0.072556, -0.556457, -0.827702)115.42549, -70.73463, -274.92667
21given(-0.7341, -0.629326, 0.255042), (-0.628554, 0.48765, -0.605903), (0.256939, -0.605101, -0.753549)118.44421, -62.35593, -276.24155
22given(0.328343, -0.833206, 0.444926), (-0.832976, 0.033326, -0.552305), (0.445356, -0.551958, -0.704983)117.36337, -54.14331, -278.87347
23given(0.136407, -0.798646, 0.586138), (-0.798006, -0.439175, -0.412688), (0.587009, -0.411448, -0.697231)112.40974, -47.68638, -282.13495

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Components

#1: Protein ...
HEMOLYSIN E, CHROMOSOMAL / HEMOLYSIS-INDUCING PROTEIN / SILENT HEMOLYSIN SHEA / CYTOTOXIN CLYA / LATENT PORE-FORMING 34 KDA ...HEMOLYSIS-INDUCING PROTEIN / SILENT HEMOLYSIN SHEA / CYTOTOXIN CLYA / LATENT PORE-FORMING 34 KDA HEMOLYSIN / CYTOLYSIN A


Mass: 34624.293 Da / Num. of mol.: 24 / Fragment: RESIDUES 2-303
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Strain: K12 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): TUNER (DE3) / References: UniProt: P77335
#2: Chemical...
ChemComp-EMC / ETHYL MERCURY ION


Mass: 229.651 Da / Num. of mol.: 48 / Source method: obtained synthetically / Formula: C2H5Hg
Sequence detailsWILD TYPE PROTEIN WITHOUT N-TERMINAL HIS-TAG

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 4.05 Å3/Da / Density % sol: 69.7 %
Description: SAD PHASING WAS ACHIEVED WITH DATA FROM OTHER CRYSTAL FORM
Crystal growDetails: 100 MM TRIS-HCL (PH 8.4), 100-160 MM MGCL2, 12-17% PEG400

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1.0138
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL
RadiationMonochromator: LN2 COOLED FIXED-EXIT SI(111) MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0138 Å / Relative weight: 1
ReflectionResolution: 3.29→49.36 Å / Num. obs: 186840 / % possible obs: 94.6 % / Observed criterion σ(I): -3 / Redundancy: 3.4 % / Biso Wilson estimate: 98.09 Å2 / Rmerge(I) obs: 0.07 / Net I/σ(I): 9.9
Reflection shellResolution: 3.29→3.47 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.45 / Mean I/σ(I) obs: 2.2 / % possible all: 91.2

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Processing

Software
NameClassification
XDSdata reduction
SCALAdata scaling
SHELXDphasing
SHARPphasing
PHENIXrefinement
RefinementMethod to determine structure: SAD
Starting model: NONE

Resolution: 3.29→49.37 Å / SU ML: 0.98 / σ(F): 0.98 / Phase error: 27.65 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.244 7005 2 %
Rwork0.228 --
obs0.228 347936 88.1 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 74.69 Å2 / ksol: 0.24 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-6.7282 Å28.8864 Å216.7039 Å2
2--16.5753 Å2-12.4453 Å2
3----46.6251 Å2
Refinement stepCycle: LAST / Resolution: 3.29→49.37 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms53688 0 144 0 53832
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00654576
X-RAY DIFFRACTIONf_angle_d0.87973584
X-RAY DIFFRACTIONf_dihedral_angle_d16.86819824
X-RAY DIFFRACTIONf_chiral_restr0.0528640
X-RAY DIFFRACTIONf_plane_restr0.0029264
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A158X-RAY DIFFRACTIONPOSITIONAL
12B158X-RAY DIFFRACTIONPOSITIONAL0.026
13C158X-RAY DIFFRACTIONPOSITIONAL0.02
14D158X-RAY DIFFRACTIONPOSITIONAL0.023
15E158X-RAY DIFFRACTIONPOSITIONAL0.024
16F158X-RAY DIFFRACTIONPOSITIONAL0.02
17G158X-RAY DIFFRACTIONPOSITIONAL0.018
18H158X-RAY DIFFRACTIONPOSITIONAL0.016
19I158X-RAY DIFFRACTIONPOSITIONAL0.025
110J158X-RAY DIFFRACTIONPOSITIONAL0.022
111K158X-RAY DIFFRACTIONPOSITIONAL0.024
112L158X-RAY DIFFRACTIONPOSITIONAL0.018
113M158X-RAY DIFFRACTIONPOSITIONAL0.023
114N158X-RAY DIFFRACTIONPOSITIONAL0.024
115O158X-RAY DIFFRACTIONPOSITIONAL0.023
116P158X-RAY DIFFRACTIONPOSITIONAL0.018
117Q158X-RAY DIFFRACTIONPOSITIONAL0.022
118R158X-RAY DIFFRACTIONPOSITIONAL0.019
119S158X-RAY DIFFRACTIONPOSITIONAL0.02
120T158X-RAY DIFFRACTIONPOSITIONAL0.019
121U158X-RAY DIFFRACTIONPOSITIONAL0.025
122V158X-RAY DIFFRACTIONPOSITIONAL0.022
123W158X-RAY DIFFRACTIONPOSITIONAL0.017
124X158X-RAY DIFFRACTIONPOSITIONAL0.022
21A374X-RAY DIFFRACTIONPOSITIONAL
22B374X-RAY DIFFRACTIONPOSITIONAL0.018
23C374X-RAY DIFFRACTIONPOSITIONAL0.019
24D374X-RAY DIFFRACTIONPOSITIONAL0.018
25E374X-RAY DIFFRACTIONPOSITIONAL0.023
26F374X-RAY DIFFRACTIONPOSITIONAL0.021
27G374X-RAY DIFFRACTIONPOSITIONAL0.027
28H374X-RAY DIFFRACTIONPOSITIONAL0.022
29I374X-RAY DIFFRACTIONPOSITIONAL0.024
210J374X-RAY DIFFRACTIONPOSITIONAL0.022
211K374X-RAY DIFFRACTIONPOSITIONAL0.023
212L374X-RAY DIFFRACTIONPOSITIONAL0.019
213M374X-RAY DIFFRACTIONPOSITIONAL0.022
214N374X-RAY DIFFRACTIONPOSITIONAL0.021
215O374X-RAY DIFFRACTIONPOSITIONAL0.023
216P374X-RAY DIFFRACTIONPOSITIONAL0.023
217Q374X-RAY DIFFRACTIONPOSITIONAL0.027
218R374X-RAY DIFFRACTIONPOSITIONAL0.025
219S374X-RAY DIFFRACTIONPOSITIONAL0.024
220T374X-RAY DIFFRACTIONPOSITIONAL0.024
221U374X-RAY DIFFRACTIONPOSITIONAL0.023
222V374X-RAY DIFFRACTIONPOSITIONAL0.027
223W374X-RAY DIFFRACTIONPOSITIONAL0.021
224X374X-RAY DIFFRACTIONPOSITIONAL0.025
31A430X-RAY DIFFRACTIONPOSITIONAL
32B430X-RAY DIFFRACTIONPOSITIONAL0.022
33C430X-RAY DIFFRACTIONPOSITIONAL0.022
34D430X-RAY DIFFRACTIONPOSITIONAL0.021
35E430X-RAY DIFFRACTIONPOSITIONAL0.025
36F430X-RAY DIFFRACTIONPOSITIONAL0.025
37G430X-RAY DIFFRACTIONPOSITIONAL0.019
38H430X-RAY DIFFRACTIONPOSITIONAL0.024
39I430X-RAY DIFFRACTIONPOSITIONAL0.026
310J430X-RAY DIFFRACTIONPOSITIONAL0.023
311K430X-RAY DIFFRACTIONPOSITIONAL0.022
312L430X-RAY DIFFRACTIONPOSITIONAL0.02
313M430X-RAY DIFFRACTIONPOSITIONAL0.021
314N430X-RAY DIFFRACTIONPOSITIONAL0.022
315O430X-RAY DIFFRACTIONPOSITIONAL0.02
316P430X-RAY DIFFRACTIONPOSITIONAL0.022
317Q430X-RAY DIFFRACTIONPOSITIONAL0.021
318R430X-RAY DIFFRACTIONPOSITIONAL0.025
319S430X-RAY DIFFRACTIONPOSITIONAL0.023
320T430X-RAY DIFFRACTIONPOSITIONAL0.024
321U430X-RAY DIFFRACTIONPOSITIONAL0.022
322V430X-RAY DIFFRACTIONPOSITIONAL0.02
323W430X-RAY DIFFRACTIONPOSITIONAL0.019
324X430X-RAY DIFFRACTIONPOSITIONAL0.024
41A378X-RAY DIFFRACTIONPOSITIONAL
42B378X-RAY DIFFRACTIONPOSITIONAL0.024
43C378X-RAY DIFFRACTIONPOSITIONAL0.026
44D378X-RAY DIFFRACTIONPOSITIONAL0.026
45E378X-RAY DIFFRACTIONPOSITIONAL0.027
46F378X-RAY DIFFRACTIONPOSITIONAL0.025
47G378X-RAY DIFFRACTIONPOSITIONAL0.024
48H378X-RAY DIFFRACTIONPOSITIONAL0.028
49I378X-RAY DIFFRACTIONPOSITIONAL0.028
410J378X-RAY DIFFRACTIONPOSITIONAL0.028
411K378X-RAY DIFFRACTIONPOSITIONAL0.026
412L378X-RAY DIFFRACTIONPOSITIONAL0.027
413M378X-RAY DIFFRACTIONPOSITIONAL0.027
414N378X-RAY DIFFRACTIONPOSITIONAL0.029
415O378X-RAY DIFFRACTIONPOSITIONAL0.026
416P378X-RAY DIFFRACTIONPOSITIONAL0.026
417Q378X-RAY DIFFRACTIONPOSITIONAL0.028
418R378X-RAY DIFFRACTIONPOSITIONAL0.028
419S378X-RAY DIFFRACTIONPOSITIONAL0.028
420T378X-RAY DIFFRACTIONPOSITIONAL0.025
421U378X-RAY DIFFRACTIONPOSITIONAL0.029
422V378X-RAY DIFFRACTIONPOSITIONAL0.027
423W378X-RAY DIFFRACTIONPOSITIONAL0.025
424X378X-RAY DIFFRACTIONPOSITIONAL0.028
51A415X-RAY DIFFRACTIONPOSITIONAL
52B415X-RAY DIFFRACTIONPOSITIONAL0.027
53C415X-RAY DIFFRACTIONPOSITIONAL0.03
54D415X-RAY DIFFRACTIONPOSITIONAL0.04
55E415X-RAY DIFFRACTIONPOSITIONAL0.033
56F415X-RAY DIFFRACTIONPOSITIONAL0.028
57G415X-RAY DIFFRACTIONPOSITIONAL0.026
58H415X-RAY DIFFRACTIONPOSITIONAL0.027
59I415X-RAY DIFFRACTIONPOSITIONAL0.03
510J415X-RAY DIFFRACTIONPOSITIONAL0.033
511K415X-RAY DIFFRACTIONPOSITIONAL0.03
512L415X-RAY DIFFRACTIONPOSITIONAL0.026
513M415X-RAY DIFFRACTIONPOSITIONAL0.027
514N415X-RAY DIFFRACTIONPOSITIONAL0.029
515O415X-RAY DIFFRACTIONPOSITIONAL0.028
516P415X-RAY DIFFRACTIONPOSITIONAL0.027
517Q415X-RAY DIFFRACTIONPOSITIONAL0.03
518R415X-RAY DIFFRACTIONPOSITIONAL0.027
519S415X-RAY DIFFRACTIONPOSITIONAL0.029
520T415X-RAY DIFFRACTIONPOSITIONAL0.03
521U415X-RAY DIFFRACTIONPOSITIONAL0.029
522V415X-RAY DIFFRACTIONPOSITIONAL0.029
523W415X-RAY DIFFRACTIONPOSITIONAL0.036
524X415X-RAY DIFFRACTIONPOSITIONAL0.033
61A458X-RAY DIFFRACTIONPOSITIONAL
62B458X-RAY DIFFRACTIONPOSITIONAL0.03
63C458X-RAY DIFFRACTIONPOSITIONAL0.032
64D458X-RAY DIFFRACTIONPOSITIONAL0.036
65E458X-RAY DIFFRACTIONPOSITIONAL0.032
66F458X-RAY DIFFRACTIONPOSITIONAL0.03
67G458X-RAY DIFFRACTIONPOSITIONAL0.027
68H458X-RAY DIFFRACTIONPOSITIONAL0.029
69I458X-RAY DIFFRACTIONPOSITIONAL0.03
610J458X-RAY DIFFRACTIONPOSITIONAL0.031
611K458X-RAY DIFFRACTIONPOSITIONAL0.03
612L458X-RAY DIFFRACTIONPOSITIONAL0.029
613M458X-RAY DIFFRACTIONPOSITIONAL0.033
614N458X-RAY DIFFRACTIONPOSITIONAL0.031
615O458X-RAY DIFFRACTIONPOSITIONAL0.031
616P458X-RAY DIFFRACTIONPOSITIONAL0.029
617Q458X-RAY DIFFRACTIONPOSITIONAL0.03
618R458X-RAY DIFFRACTIONPOSITIONAL0.03
619S458X-RAY DIFFRACTIONPOSITIONAL0.031
620T458X-RAY DIFFRACTIONPOSITIONAL0.03
621U458X-RAY DIFFRACTIONPOSITIONAL0.03
622V458X-RAY DIFFRACTIONPOSITIONAL0.029
623W458X-RAY DIFFRACTIONPOSITIONAL0.031
624X458X-RAY DIFFRACTIONPOSITIONAL0.03
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2882-3.32550.41171450.38987883X-RAY DIFFRACTION62
3.3255-3.36470.39072070.355912202X-RAY DIFFRACTION92
3.3647-3.40570.38632870.350411684X-RAY DIFFRACTION93
3.4057-3.44880.36973110.335212019X-RAY DIFFRACTION92
3.4488-3.49410.35082360.3311833X-RAY DIFFRACTION93
3.4941-3.5420.35212390.310911859X-RAY DIFFRACTION92
3.542-3.59260.30882520.2912020X-RAY DIFFRACTION92
3.5926-3.64620.30542140.282611602X-RAY DIFFRACTION91
3.6462-3.70310.32722420.275311699X-RAY DIFFRACTION89
3.7031-3.76380.25062580.25411559X-RAY DIFFRACTION91
3.7638-3.82870.25672710.231712374X-RAY DIFFRACTION94
3.8287-3.89830.24732220.202311862X-RAY DIFFRACTION94
3.8983-3.97330.22822220.20412305X-RAY DIFFRACTION94
3.9733-4.05430.21542280.183211929X-RAY DIFFRACTION93
4.0543-4.14240.1752440.168912012X-RAY DIFFRACTION93
4.1424-4.23870.15962440.15611919X-RAY DIFFRACTION92
4.2387-4.34470.17332680.159611581X-RAY DIFFRACTION91
4.3447-4.46210.19642490.161211809X-RAY DIFFRACTION90
4.4621-4.59330.16552380.160611342X-RAY DIFFRACTION89
4.5933-4.74140.19132130.164311548X-RAY DIFFRACTION89
4.7414-4.91080.15842320.159111624X-RAY DIFFRACTION90
4.9108-5.10720.17462100.169211554X-RAY DIFFRACTION89
5.1072-5.33940.19262060.178411569X-RAY DIFFRACTION90
5.3394-5.62050.2232420.189211581X-RAY DIFFRACTION89
5.6205-5.97210.23132340.212911332X-RAY DIFFRACTION88
5.9721-6.43230.22852210.211211104X-RAY DIFFRACTION86
6.4323-7.07790.22762530.214110680X-RAY DIFFRACTION83
7.0779-8.09820.22982200.196910077X-RAY DIFFRACTION78
8.0982-10.18810.14422030.15879497X-RAY DIFFRACTION74
10.1881-49.37020.31161940.32528872X-RAY DIFFRACTION69
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
13.10791.18620.07090.64320.22784.36750.0953-0.6578-0.21690.3832-0.79620.4587-1.0841-0.7123-0.27321.3274-0.01260.36451.5659-0.06770.9301-3.76374.2554-34.9874
20.3815-0.4723-0.80940.75190.12565.1094-0.0052-0.12290.5480.64050.76580.35270.83110.3950.40591.28740.11750.40331.4222-0.05360.7452-8.2241-19.2893-45.6563
32.304-0.2971-1.35320.73850.42482.1482-0.1901-0.7855-0.4011-0.0651-0.3294-0.0536-0.4420.17090.65941.04950.0990.16841.644-0.00880.927-0.7874-25.5438-68.2593
40.0272-0.1070.06150.4218-0.21340.4319-0.1693-0.07960.11820.12350.249-0.00220.0182-0.3865-0.16770.569-0.2140.15610.71470.0750.8145.9664-29.8027-92.5404
50.08420.173-0.24070.34340.89464.8022-0.2550.1092-0.1417-0.4646-0.20930.2115-0.2453-1.31670.11410.3737-0.13930.02640.374-0.07570.5558.9556-34.9937-117.0606
60.84010.1647-0.42810.2437-0.37560.9745-0.2326-0.4788-0.8025-0.0404-0.1299-0.18751.15870.239-0.47840.0997-0.5716-0.1546-0.6736-0.0130.788715.0633-40.4897-135.5375
73.72310.3974-0.48560.2755-0.79654.627-0.5487-0.63040.05750.3473-0.4602-0.4022-0.9579-0.0267-0.29991.53550.15420.48121.735-0.46020.8987-0.451116.3743-37.1738
80.3472-0.1352-0.80490.65690.03155.4092-0.0503-0.30370.29260.75430.7808-0.24490.3702-0.49180.50931.18250.24790.39452.1215-0.31580.9186-13.1757-0.9648-52.204
91.5571-0.8486-1.03331.97881.23412.3768-0.4984-0.7077-0.3419-0.27420.2556-0.28540.46391.10250.86640.79420.1750.12111.549-0.13670.8786-5.7597-7.1611-74.8087
100.1222-0.16980.02140.275-0.26210.6726-0.1777-0.04560.22550.29570.2232-0.0814-0.14370.3036-0.33140.2931-0.04190.02060.5136-0.05170.75092.1258-11.1548-98.8131
111.16480.5079-2.55320.2609-0.56627.75010.1810.52490.48820.3218-0.11430.4081-1.1878-1.51930.87440.0987-0.1074-0.07750.3016-0.16330.57766.3456-14.1012-123.4805
120.49070.2970.38370.3948-0.34752.01390.04890.3906-0.6133-0.2755-0.160.16240.72450.2250.03530.1929-0.1915-0.1241-0.00850.05440.856112.014-19.5916-142.0528
133.0778-0.5315-1.38271.1834-1.67714.57730.3132-0.0719-0.88160.4157-0.97060.5531-1.04290.5788-0.33521.31490.38380.08371.7034-0.45381.08778.177825.6611-36.8744
140.76050.5169-0.87020.50790.05294.44480.0175-0.43970.06320.18560.4776-0.30721.1424-0.86680.34990.7580.42750.20591.7381-0.52220.7509-8.403818.2758-55.8282
150.569-0.2945-1.09831.7941.74423.1307-0.8103-0.1055-0.98170.52130.4861-0.01310.46961.17910.8890.89580.47280.24760.8892-0.09150.9633-1.062412.0979-78.4702
160.174-0.1973-0.02820.1390.03390.97960.1808-0.00940.3083-0.42790.0127-0.7378-0.8448-0.0397-0.40430.57640.2950.03880.5564-0.07660.70277.93067.8088-101.9756
170.5918-0.2647-1.01160.56430.82635.25090.61490.16620.7322-0.2551-0.1886-0.8167-2.086-0.9359-0.04580.49450.2861-0.0060.16980.0350.573214.15426.1255-126.3628
180.5836-0.3134-0.06330.11140.03080.55140.13840.2918-0.8421-0.2287-0.19970.27550.5909-0.29450.14390.4697-0.0444-0.0901-0.69760.17340.845719.64450.8328-145.0849
192.6885-0.4021-1.99042.4465-2.06053.80080.4718-1.9475-0.50370.71060.04750.5155-0.71741.2412-0.26971.91490.6465-0.03411.8894-0.61091.202419.842829.8059-34.1946
201.26440.2785-1.04270.0730.08013.232-0.6380.16540.05280.0280.4046-0.45341.9285-0.8872-0.23580.990.57090.13831.2088-0.46690.69154.981633.2254-55.4695
210.7039-0.0481-1.19911.13831.42113.4108-0.536-0.8212-0.13670.872-0.53280.91931.1110.75470.72351.25870.2180.21920.7578-0.1871.215212.248227.1608-78.1683
220.1181-0.25240.10160.49840.18660.82580.4993-0.37760.52580.177-0.1408-0.3633-0.2402-0.4087-0.38540.93810.29050.02580.2424-0.04560.903822.011921.9889-101.2222
230.1367-0.0698-0.17761.28110.72420.53280.5098-0.52181.14430.1645-0.22050.0338-2.01390.115-0.1560.99510.28820.1332-1.52740.11490.770830.601420.4074-124.8654
240.1409-0.19980.06840.3363-0.02680.0495-0.11910.38-0.5442-0.2534-0.14530.18050.4740.064-0.2530.89390.08350.0032-1.62130.20890.944636.070115.3305-143.6437
253.33810.4179-1.67533.2826-1.28981.2862-0.0106-2.1076-0.44050.0318-0.09750.7705-0.29751.0915-0.02382.20860.7647-0.11582.1593-0.49741.050331.482627.5942-29.7657
262.1112-0.6508-1.16450.18990.36242.2008-0.81640.5731-0.1440.0750.8874-1.06521.0259-0.3204-0.38991.71080.68040.17081.1358-0.56890.613823.365840.0769-51.2845
270.2078-0.1611-0.51531.10421.35822.0511-0.1163-1.2350.17690.3236-0.03110.53041.24230.3370.38671.42020.13720.23160.8496-0.33041.136130.686334.0583-74.0103
280.0947-0.1134-0.20550.8145-0.23230.4344-0.4472-0.55150.43060.38460.2229-0.4350.2019-0.0418-0.31041.17310.04840.06080.368-0.26061.058640.627327.8808-96.735
290.18880.0477-0.32650.65880.57850.94310.144-0.65970.91080.1745-0.0557-0.6781-0.93430.936-0.77910.8136-0.08960.0706-1.531-0.22660.762451.356625.3154-119.4221
300.261-0.30160.01680.5013-0.24150.27340.12660.3255-0.0735-0.6988-0.21010.5517-0.0566-0.31130.10430.72760.087-0.0371-0.54110.13990.945756.927520.4662-138.2855
313.78160.7504-0.16182.79120.50760.4780.2766-2.0059-0.29640.65160.05740.69340.39050.40910.32741.58090.1938-0.10531.8404-0.51571.294539.676919.4431-24.9096
321.2905-1.2491-1.08511.46551.09071.8046-0.20290.4690.27680.20121.0222-0.9557-0.0429-0.1804-0.54651.35550.2090.05971.0908-0.57580.739542.029636.8512-44.3495
330.22230.2850.22121.26661.30051.8718-0.9729-1.440.42890.17510.16090.63160.18710.0251-0.06261.98330.14040.18091.2163-0.55671.247149.409331.028-67.081
340.32740.3863-0.24850.5785-0.14750.2608-0.1861-0.91430.480.62830.63910.0104-0.07080.6507-0.15341.0149-0.0302-0.05010.3439-0.27270.914158.954523.6451-89.6168
351.6892-0.158-2.29450.42930.4893.07630.4104-1.00070.676-0.3440.2875-0.7443-0.53111.7913-0.25440.7494-0.20740.03070.3071-0.18980.792170.912619.0387-111.3667
360.2543-0.3718-0.25510.68070.3170.30170.29750.16230.6629-0.731-0.06570.0363-0.75850.18190.34020.6264-0.1844-0.1060.04760.02421.003576.631714.488-130.2076
373.86550.02140.26551.93751.54882.5494-0.9961-1.8133-0.26850.63870.49141.2780.2067-0.30680.5211.43490.430.0631.5325-0.26140.969342.39857.7254-20.7907
380.5493-0.6384-1.05581.48951.50082.91580.83761.3364-0.1487-0.01970.5071-0.8499-0.3819-0.007-0.50172.1433-0.07970.12831.5769-0.76170.80755.526624.1878-36.5456
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1231.6685-0.5735-2.39941.56711.43283.6673-0.49820.5464-0.3606-0.8914-0.2551-0.1650.3940.3036-0.05021.2147-0.0992-0.04681.5629-0.33790.868645.6064-56.8993-226.6469
1240.1982-0.06350.02330.06210.06980.2735-0.01550.4557-0.09160.17640.0229-0.17250.4786-0.18390.10840.98050.1045-0.19610.8831-0.17440.675238.612-52.731-202.4358
1250.29510.0913-0.582-0.0085-0.00221.72370.0260.4453-0.7973-0.5174-0.2498-0.38741.2627-0.84560.11190.652-0.0109-0.06180.3418-0.14440.350828.8227-50.9323-179.2164
1260.7294-0.40540.07890.3322-0.30170.49380.24670.11580.5232-0.2025-0.25480.5037-0.5739-0.04720.02020.5466-0.0593-0.18290.1856-0.01230.788522.4197-45.5917-160.7915
1271.17181.24421.0862.6569-0.46653.5772-0.61240.27970.4694-0.4805-0.5902-0.67181.12671.40830.40391.67040.5128-0.03851.9479-0.26150.612187.5917-77.6793-249.6811
1281.0255-0.4877-0.34930.33870.03310.2110.18230.40180.0162-0.02550.582-0.9123-0.6887-1.15440.29551.78070.22310.15211.9878-0.85140.660762.596-79.2784-241.8086
1290.7592-0.4794-0.41941.65320.68670.4286-0.05080.4569-0.2036-0.43060.0612-0.1036-0.43990.64420.03421.65970.1518-0.05511.1833-0.34780.927454.9824-73.1793-219.2413
1300.2224-0.0032-0.23140.1866-0.0640.2585-0.19880.7694-0.40350.063-0.5849-0.40850.1453-0.58680.10161.3098-0.1220.07870.5986-0.34650.824948.9585-68.1696-194.8874
1310.35760.4646-0.72770.66250.00472.8671-0.0676-0.1427-0.85770.1272-0.56410.16921.66170.4238-0.15070.9936-0.08760.06450.0426-0.17670.629141.4933-66.8023-170.8211
1320.23080.1762-0.09820.30410.22970.7151-0.17030.0450.1746-0.4574-0.14360.6026-0.1354-0.58-0.1520.5882-0.0164-0.1691-0.10020.00330.78434.8262-61.7745-152.4327
1331.19120.19971.76133.18770.15732.9696-0.22150.42440.2903-0.8267-0.37330.3230.45821.3881-0.14332.04140.55230.02451.7744-0.36860.917899.689-76.5187-245.9621
1341.10610.12760.38290.0070.13541.4422-0.02070.60280.0537-0.01370.5916-0.62270.0101-0.22040.08661.8040.12020.39581.4747-0.64370.972979.1322-87.7392-234.111
1350.5095-0.581-0.09491.88620.53460.15960.62020.4171-0.0783-0.9666-0.62910.1855-1.01420.85630.09212.00610.25610.20220.9591-0.21091.044871.4888-81.6623-211.5357
1360.1-0.06160.13160.2313-0.02960.34450.45750.395-0.239-0.051-0.2238-0.42040.13840.30750.05491.22760.20360.09140.3316-0.20470.910266.0259-75.5621-187.3283
1370.166-0.3272-0.28280.67140.43270.3097-0.06560.3769-0.7264-0.2730.0559-0.50930.48580.68280.03310.89310.21570.0593-0.05930.01170.641660.846-73.2154-162.7248
1380.10480.2528-0.04530.6846-0.05560.11790.1525-0.4243-0.07260.1102-0.40250.76120.2166-0.0108-0.74170.93110.21410.0164-1.83470.25380.987754.1663-68.4083-144.311
1392.2663-0.62361.68392.05020.95742.7137-0.42230.8860.0703-0.3034-0.39120.2324-0.18971.2509-0.56341.52370.36670.34371.348-0.38331.0022110.0808-69.3617-244.4062
1400.47540.46920.36971.1191.88474.54940.06540.43940.2131-0.19920.3654-1.1395-0.4203-0.7035-0.14992.17170.51140.4581.2229-0.51960.950198.2149-86.2537-228.2366
1410.8542-0.9763-0.52332.45751.14690.62750.6690.9664-0.35170.1229-0.59870.5282-1.42070.71210.11051.70660.62670.22671.2006-0.21051.08790.643-80.2654-205.6102
1420.2775-0.4181-0.00660.67940.30531.54610.25630.73030.2366-0.3274-0.1436-0.29340.37071.1188-0.01821.38490.51990.12730.4952-0.17990.955585.1049-73.1091-181.7501
1430.5008-0.6812-0.59010.71440.28642.9672-0.2711-0.24430.04490.814-0.2993-0.50610.70561.742-0.38210.79180.69050.1972-1.2369-0.09250.4481.6127-68.9929-157.0499
1440.21750.1102-0.02640.1502-0.10620.0679-0.03410.1808-0.2506-0.2999-0.06320.63960.0489-0.5129-0.16740.80220.10430.0339-0.74110.10160.907275.1048-64.3686-138.4748
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESID 8:28 )
2X-RAY DIFFRACTION2CHAIN A AND (RESID 29:41 OR RESID 170:206 )
3X-RAY DIFFRACTION3CHAIN A AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
4X-RAY DIFFRACTION4CHAIN A AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
5X-RAY DIFFRACTION5CHAIN A AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
6X-RAY DIFFRACTION6CHAIN A AND (RESID 91:121 OR RESID 259:283 )
7X-RAY DIFFRACTION7CHAIN B AND (RESID 8:28 )
8X-RAY DIFFRACTION8CHAIN B AND (RESID 29:41 OR RESID 170:206 )
9X-RAY DIFFRACTION9CHAIN B AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
10X-RAY DIFFRACTION10CHAIN B AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
11X-RAY DIFFRACTION11CHAIN B AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
12X-RAY DIFFRACTION12CHAIN B AND (RESID 91:121 OR RESID 259:283 )
13X-RAY DIFFRACTION13CHAIN C AND (RESID 8:28 )
14X-RAY DIFFRACTION14CHAIN C AND (RESID 29:41 OR RESID 170:206 )
15X-RAY DIFFRACTION15CHAIN C AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
16X-RAY DIFFRACTION16CHAIN C AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
17X-RAY DIFFRACTION17CHAIN C AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
18X-RAY DIFFRACTION18CHAIN C AND (RESID 91:121 OR RESID 259:283 )
19X-RAY DIFFRACTION19CHAIN D AND (RESID 8:28 )
20X-RAY DIFFRACTION20CHAIN D AND (RESID 29:41 OR RESID 170:206 )
21X-RAY DIFFRACTION21CHAIN D AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
22X-RAY DIFFRACTION22CHAIN D AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
23X-RAY DIFFRACTION23CHAIN D AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
24X-RAY DIFFRACTION24CHAIN D AND (RESID 91:121 OR RESID 259:283 )
25X-RAY DIFFRACTION25CHAIN E AND (RESID 8:28 )
26X-RAY DIFFRACTION26CHAIN E AND (RESID 29:41 OR RESID 170:206 )
27X-RAY DIFFRACTION27CHAIN E AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
28X-RAY DIFFRACTION28CHAIN E AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
29X-RAY DIFFRACTION29CHAIN E AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
30X-RAY DIFFRACTION30CHAIN E AND (RESID 91:121 OR RESID 259:283 )
31X-RAY DIFFRACTION31CHAIN F AND (RESID 8:28 )
32X-RAY DIFFRACTION32CHAIN F AND (RESID 29:41 OR RESID 170:206 )
33X-RAY DIFFRACTION33CHAIN F AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
34X-RAY DIFFRACTION34CHAIN F AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
35X-RAY DIFFRACTION35CHAIN F AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
36X-RAY DIFFRACTION36CHAIN F AND (RESID 91:121 OR RESID 259:283 )
37X-RAY DIFFRACTION37CHAIN G AND (RESID 8:28 )
38X-RAY DIFFRACTION38CHAIN G AND (RESID 29:41 OR RESID 170:206 )
39X-RAY DIFFRACTION39CHAIN G AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
40X-RAY DIFFRACTION40CHAIN G AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
41X-RAY DIFFRACTION41CHAIN G AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
42X-RAY DIFFRACTION42CHAIN G AND (RESID 91:121 OR RESID 259:283 )
43X-RAY DIFFRACTION43CHAIN H AND (RESID 8:28 )
44X-RAY DIFFRACTION44CHAIN H AND (RESID 29:41 OR RESID 170:206 )
45X-RAY DIFFRACTION45CHAIN H AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
46X-RAY DIFFRACTION46CHAIN H AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
47X-RAY DIFFRACTION47CHAIN H AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
48X-RAY DIFFRACTION48CHAIN H AND (RESID 91:121 OR RESID 259:283 )
49X-RAY DIFFRACTION49CHAIN I AND (RESID 8:28 )
50X-RAY DIFFRACTION50CHAIN I AND (RESID 29:41 OR RESID 170:206 )
51X-RAY DIFFRACTION51CHAIN I AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
52X-RAY DIFFRACTION52CHAIN I AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
53X-RAY DIFFRACTION53CHAIN I AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
54X-RAY DIFFRACTION54CHAIN I AND (RESID 91:121 OR RESID 259:283 )
55X-RAY DIFFRACTION55CHAIN J AND (RESID 8:28 )
56X-RAY DIFFRACTION56CHAIN J AND (RESID 29:41 OR RESID 170:206 )
57X-RAY DIFFRACTION57CHAIN J AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
58X-RAY DIFFRACTION58CHAIN J AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
59X-RAY DIFFRACTION59CHAIN J AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
60X-RAY DIFFRACTION60CHAIN J AND (RESID 91:121 OR RESID 259:283 )
61X-RAY DIFFRACTION61CHAIN K AND (RESID 8:28 )
62X-RAY DIFFRACTION62CHAIN K AND (RESID 29:41 OR RESID 170:206 )
63X-RAY DIFFRACTION63CHAIN K AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
64X-RAY DIFFRACTION64CHAIN K AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
65X-RAY DIFFRACTION65CHAIN K AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
66X-RAY DIFFRACTION66CHAIN K AND (RESID 91:121 OR RESID 259:283 )
67X-RAY DIFFRACTION67CHAIN L AND (RESID 8:28 )
68X-RAY DIFFRACTION68CHAIN L AND (RESID 29:41 OR RESID 170:206 )
69X-RAY DIFFRACTION69CHAIN L AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
70X-RAY DIFFRACTION70CHAIN L AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
71X-RAY DIFFRACTION71CHAIN L AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
72X-RAY DIFFRACTION72CHAIN L AND (RESID 91:121 OR RESID 259:283 )
73X-RAY DIFFRACTION73CHAIN M AND (RESID 8:28 )
74X-RAY DIFFRACTION74CHAIN M AND (RESID 29:41 OR RESID 170:206 )
75X-RAY DIFFRACTION75CHAIN M AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
76X-RAY DIFFRACTION76CHAIN M AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
77X-RAY DIFFRACTION77CHAIN M AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
78X-RAY DIFFRACTION78CHAIN M AND (RESID 91:121 OR RESID 259:283 )
79X-RAY DIFFRACTION79CHAIN N AND (RESID 8:28 )
80X-RAY DIFFRACTION80CHAIN N AND (RESID 29:41 OR RESID 170:206 )
81X-RAY DIFFRACTION81CHAIN N AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
82X-RAY DIFFRACTION82CHAIN N AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
83X-RAY DIFFRACTION83CHAIN N AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
84X-RAY DIFFRACTION84CHAIN N AND (RESID 91:121 OR RESID 259:283 )
85X-RAY DIFFRACTION85CHAIN O AND (RESID 8:28 )
86X-RAY DIFFRACTION86CHAIN O AND (RESID 29:41 OR RESID 170:206 )
87X-RAY DIFFRACTION87CHAIN O AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
88X-RAY DIFFRACTION88CHAIN O AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
89X-RAY DIFFRACTION89CHAIN O AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
90X-RAY DIFFRACTION90CHAIN O AND (RESID 91:121 OR RESID 259:283 )
91X-RAY DIFFRACTION91CHAIN P AND (RESID 8:28 )
92X-RAY DIFFRACTION92CHAIN P AND (RESID 29:41 OR RESID 170:206 )
93X-RAY DIFFRACTION93CHAIN P AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
94X-RAY DIFFRACTION94CHAIN P AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
95X-RAY DIFFRACTION95CHAIN P AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
96X-RAY DIFFRACTION96CHAIN P AND (RESID 91:121 OR RESID 259:283 )
97X-RAY DIFFRACTION97CHAIN Q AND (RESID 8:28 )
98X-RAY DIFFRACTION98CHAIN Q AND (RESID 29:41 OR RESID 170:206 )
99X-RAY DIFFRACTION99CHAIN Q AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
100X-RAY DIFFRACTION100CHAIN Q AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
101X-RAY DIFFRACTION101CHAIN Q AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
102X-RAY DIFFRACTION102CHAIN Q AND (RESID 91:121 OR RESID 259:283 )
103X-RAY DIFFRACTION103CHAIN R AND (RESID 8:28 )
104X-RAY DIFFRACTION104CHAIN R AND (RESID 29:41 OR RESID 170:206 )
105X-RAY DIFFRACTION105CHAIN R AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
106X-RAY DIFFRACTION106CHAIN R AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
107X-RAY DIFFRACTION107CHAIN R AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
108X-RAY DIFFRACTION108CHAIN R AND (RESID 91:121 OR RESID 259:283 )
109X-RAY DIFFRACTION109CHAIN S AND (RESID 8:28 )
110X-RAY DIFFRACTION110CHAIN S AND (RESID 29:41 OR RESID 170:206 )
111X-RAY DIFFRACTION111CHAIN S AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
112X-RAY DIFFRACTION112CHAIN S AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
113X-RAY DIFFRACTION113CHAIN S AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
114X-RAY DIFFRACTION114CHAIN S AND (RESID 91:121 OR RESID 259:283 )
115X-RAY DIFFRACTION115CHAIN T AND (RESID 8:28 )
116X-RAY DIFFRACTION116CHAIN T AND (RESID 29:41 OR RESID 170:206 )
117X-RAY DIFFRACTION117CHAIN T AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
118X-RAY DIFFRACTION118CHAIN T AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
119X-RAY DIFFRACTION119CHAIN T AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
120X-RAY DIFFRACTION120CHAIN T AND (RESID 91:121 OR RESID 259:283 )
121X-RAY DIFFRACTION121CHAIN U AND (RESID 8:28 )
122X-RAY DIFFRACTION122CHAIN U AND (RESID 29:41 OR RESID 170:206 )
123X-RAY DIFFRACTION123CHAIN U AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
124X-RAY DIFFRACTION124CHAIN U AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
125X-RAY DIFFRACTION125CHAIN U AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
126X-RAY DIFFRACTION126CHAIN U AND (RESID 91:121 OR RESID 259:283 )
127X-RAY DIFFRACTION127CHAIN V AND (RESID 8:28 )
128X-RAY DIFFRACTION128CHAIN V AND (RESID 29:41 OR RESID 170:206 )
129X-RAY DIFFRACTION129CHAIN V AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
130X-RAY DIFFRACTION130CHAIN V AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
131X-RAY DIFFRACTION131CHAIN V AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
132X-RAY DIFFRACTION132CHAIN V AND (RESID 91:121 OR RESID 259:283 )
133X-RAY DIFFRACTION133CHAIN W AND (RESID 8:28 )
134X-RAY DIFFRACTION134CHAIN W AND (RESID 29:41 OR RESID 170:206 )
135X-RAY DIFFRACTION135CHAIN W AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
136X-RAY DIFFRACTION136CHAIN W AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
137X-RAY DIFFRACTION137CHAIN W AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
138X-RAY DIFFRACTION138CHAIN W AND (RESID 91:121 OR RESID 259:283 )
139X-RAY DIFFRACTION139CHAIN X AND (RESID 8:28 )
140X-RAY DIFFRACTION140CHAIN X AND (RESID 29:41 OR RESID 170:206 )
141X-RAY DIFFRACTION141CHAIN X AND (RESID 42:60 OR RESID 153:169 OR RESID 207:222 )
142X-RAY DIFFRACTION142CHAIN X AND (RESID 61:75 OR RESID 135:152 OR RESID 223:240 )
143X-RAY DIFFRACTION143CHAIN X AND (RESID 76:90 OR RESID 122:134 OR RESID 241:258 OR RESID 284:292 OR RESID 304:305 )
144X-RAY DIFFRACTION144CHAIN X AND (RESID 91:121 OR RESID 259:283 )

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