PDB-8ofr: Human adenovirus type 25 fiber-knob protein complexed with sialic acid

Basic information

• Entry: Database: PDB / ID: 8ofr
• Title: Human adenovirus type 25 fiber-knob protein complexed with sialic acid
• Components: Fiber
• Keywords: VIRAL PROTEIN / Adenovirus / Fiber knob / Ad25

Function / homology

Function:

adhesion receptor-mediated virion attachment to host cell / viral capsid / cell adhesion / symbiont entry into host cell / host cell nucleus

Domain/homology:

Adenoviral fibre protein, repeat/shaft region / Adenoviral fibre protein, knob / Adenoviral fibre protein (knob domain) / Adenoviral fibre protein (repeat/shaft region) / Adenovirus fibre protein / Attachment protein shaft domain superfamily / Adenovirus pIV-like, attachment domain

Component:

N-acetyl-beta-neuraminic acid / Fiber

• Biological species: Human adenovirus 25
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.51 Å
• Authors: Rizkallah, P.J. / Parker, A.L. / Mundy, R.M. / Baker, A.T.

Funding support

United Kingdom, 2items

Organization	Grant number	Country
Medical Research Council (MRC, United Kingdom)	MR/N0137941/1	United Kingdom
Wellcome Trust	517732	United Kingdom

• Citation: Journal: Npj Viruses / Year: 2023; Title: Broad sialic acid usage amongst species D human adenovirus.; Authors: Mundy, R.M. / Baker, A.T. / Bates, E.A. / Cunliffe, T.G. / Teijeira-Crespo, A. / Moses, E. / Rizkallah, P.J. / Parker, A.L.

History

Deposition	Mar 16, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 20, 2023	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_volume / _citation.page_first / _citation.title
Revision 1.2	May 8, 2024	Group: Database references / Category: citation Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_ISSN / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3	Nov 6, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Assembly

Deposited unit

A: Fiber

B: Fiber

C: Fiber

D: Fiber

E: Fiber

F: Fiber

G: Fiber

H: Fiber

I: Fiber

J: Fiber

K: Fiber

L: Fiber

M: Fiber

N: Fiber

O: Fiber

P: Fiber

Q: Fiber

R: Fiber

S: Fiber

T: Fiber

U: Fiber

V: Fiber

W: Fiber

X: Fiber

hetero molecules

Summary:

• 515 kDa, 24 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	515,402	48
Polymers	507,980	24
Non-polymers	7,422	24
Water	8,017	445

1

A: Fiber

B: Fiber

C: Fiber

hetero molecules

Summary:

• defined by author
• Evidence: homology
• 64.4 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,425	6
Polymers	63,497	3
Non-polymers	928	3
Water	54	3

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7400 Å2
ΔGint	-24 kcal/mol
Surface area	21570 Å2

2

D: Fiber

E: Fiber

F: Fiber

hetero molecules

Summary:

• defined by author
• 64.4 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,425	6
Polymers	63,497	3
Non-polymers	928	3
Water	54	3

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7220 Å2
ΔGint	-24 kcal/mol
Surface area	21440 Å2

3

G: Fiber

H: Fiber

I: Fiber

hetero molecules

Summary:

• defined by author
• 64.4 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,425	6
Polymers	63,497	3
Non-polymers	928	3
Water	54	3

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7330 Å2
ΔGint	-24 kcal/mol
Surface area	21660 Å2

4

J: Fiber

K: Fiber

L: Fiber

hetero molecules

Summary:

• defined by author
• 64.4 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,425	6
Polymers	63,497	3
Non-polymers	928	3
Water	54	3

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7470 Å2
ΔGint	-26 kcal/mol
Surface area	21090 Å2

5

M: Fiber

N: Fiber

O: Fiber

hetero molecules

Summary:

• defined by author
• 64.4 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,425	6
Polymers	63,497	3
Non-polymers	928	3
Water	54	3

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7260 Å2
ΔGint	-25 kcal/mol
Surface area	21560 Å2

6

P: Fiber

Q: Fiber

R: Fiber

hetero molecules

Summary:

• defined by author
• 64.4 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,425	6
Polymers	63,497	3
Non-polymers	928	3
Water	54	3

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7460 Å2
ΔGint	-24 kcal/mol
Surface area	21770 Å2

7

S: Fiber

T: Fiber

U: Fiber

hetero molecules

Summary:

• defined by author
• 64.4 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,425	6
Polymers	63,497	3
Non-polymers	928	3
Water	54	3

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7240 Å2
ΔGint	-25 kcal/mol
Surface area	21550 Å2

8

V: Fiber

W: Fiber

X: Fiber

hetero molecules

Summary:

• defined by author
• 64.4 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,425	6
Polymers	63,497	3
Non-polymers	928	3
Water	54	3

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7490 Å2
ΔGint	-23 kcal/mol
Surface area	21540 Å2

Unit cell

Length a, b, c (Å)	127.562, 179.321, 207.897
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P212121

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	2
3	3
4	4
5	5
6	6
7	7
8	8
9	9
10	10
11	11
12	12
13	13
14	14
15	15
16	16
17	17
18	18
19	19
20	20
21	21
22	22
23	23
24	24
25	25
26	26
27	27
28	28
29	29
30	30
31	31
32	32
33	33
34	34
35	35
36	36
37	37
38	38
39	39
40	40
41	41
42	42
43	43
44	44
45	45
46	46
47	47
48	48
49	49
50	50
51	51
52	52
53	53
54	54
55	55
56	56
57	57
58	58
59	59
60	60
61	61
62	62
63	63
64	64
65	65
66	66
67	67
68	68
69	69
70	70
71	71
72	72
73	73
74	74
75	75
76	76
77	77
78	78
79	79
80	80
81	81
82	82
83	83
84	84
85	85
86	86
87	87
88	88
89	89
90	90
91	91
92	92
93	93
94	94
95	95
96	96
97	97
98	98
99	99
100	100
101	101
102	102
103	103
104	104
105	105
106	106
107	107
108	108
109	109
110	110
111	111
112	112
113	113
114	114
115	115
116	116
117	117
118	118
119	119
120	120
121	121
122	122
123	123
124	124
125	125
126	126
127	127
128	128
129	129
130	130
131	131
132	132
133	133
134	134
135	135
136	136
137	137
138	138
139	139
140	140
141	141
142	142
143	143
144	144
145	145
146	146
147	147
148	148
149	149
150	150
151	151
152	152
153	153
154	154
155	155
156	156
157	157
158	158
159	159
160	160
161	161
162	162
163	163
164	164
165	165
166	166
167	167
168	168
169	169
170	170
171	171
172	172
173	173
174	174
175	175
176	176
177	177
178	178
179	179
180	180
181	181
182	182
183	183
184	184
185	185
186	186
187	187
188	188
189	189
190	190
191	191
192	192
193	193
194	194
195	195
196	196
197	197
198	198
199	199
200	200
201	201
202	202
203	203
204	204
205	205
206	206
207	207
208	208
209	209
210	210
211	211
212	212
213	213
214	214
215	215
216	216
217	217
218	218
219	219
220	220
221	221
222	222
223	223
224	224
225	225
226	226
227	227
228	228
229	229
230	230
231	231
232	232
233	233
234	234
235	235
236	236
237	237
238	238
239	239
240	240
241	241
242	242
243	243
244	244
245	245
246	246
247	247
248	248
249	249
250	250
251	251
252	252
253	253
254	254
255	255
256	256
257	257
258	258
259	259
260	260
261	261
262	262
263	263
264	264
265	265
266	266
267	267
268	268
269	269
270	270
271	271
272	272
273	273
274	274
275	275
276	276

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R S ...
Fiber

Details:

Mass: 21165.824 Da / Num. of mol.: 24
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human adenovirus 25 / Strain: 25 / Gene: L5 / Production host: Escherichia coli (E. coli) / References: UniProt: M0QUM1

#2: Sugar

A-401 B-401 C-401 D-401 E-401 F-401 G-401 H-401 I-401 J-401 K-401 L-401 M-401 N-401 O-401 P-401 Q-401 R-401 S-401 T-401 ...
ChemComp-SLB / N-acetyl-beta-neuraminic acid / N-acetylneuraminic acid / sialic acid / O-sialic acid / 5-N-ACETYL-BETA-D-NEURAMINIC ACID / BETA-SIALIC ACID

Details:

Type: D-saccharide, beta linking / Mass: 309.270 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C₁₁H₁₉NO₉ / Feature type: SUBJECT OF INVESTIGATION

Identifier:

Identifier	Type	Program
DNeup5Acb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-neuraminic acid	COMMON NAME	GMML 1.0
b-D-Neup5Ac	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
Neu5Ac	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 445 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: Y
• Has protein modification: Y

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION / Number of used crystals: 1

Sample preparation

• Crystal: Density Matthews: 2.42 ų/Da / Density % sol: 49.14 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6 / Details: 0.1 M SPG buffer, 25 % w/v PEG 1500

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.88561 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 15, 2019
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.88561 Å / Relative weight: 1
• Reflection: Resolution: 2.51→64.64 Å / Num. obs: 162833 / % possible obs: 100 % / Redundancy: 7.7 % / CC_1/2: 0.988 / R_merge(I) obs: 0.218 / R_pim(I) all: 0.084 / R_rim(I) all: 0.234 / Χ²: 0.95 / Net I/σ(I): 6
• Reflection shell: Resolution: 2.51→2.58 Å / % possible obs: 100 % / Redundancy: 7.8 % / R_merge(I) obs: 2.268 / Num. measured all: 93395 / Num. unique obs: 11926 / CC_1/2: 0.451 / R_pim(I) all: 0.86 / R_rim(I) all: 2.427 / Χ²: 1.03 / Net I/σ(I) obs: 0.9

Phasing

• Phasing: Method: molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	2.51 Å	63.78 Å
Translation	2.51 Å	63.78 Å

Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Aimless		data scaling
PHASER	2.8.3	phasing
PDB_EXTRACT	3.27	data extraction

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.51→64.64 Å / Cor.coef. F_o:F_c: 0.942 / Cor.coef. F_o:F_c free: 0.936 / SU B: 32.332 / SU ML: 0.307 / Cross valid method: THROUGHOUT / ESU R: 1.029 / ESU R Free: 0.295 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.23921	7943	4.9 %	RANDOM
Rwork	0.22084	-	-	-
obs	0.22175	154712	99.9 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 58.947 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.7 Å2	0 Å2	-0 Å2
2-	-	-1.24 Å2	0 Å2
3-	-	-	0.53 Å2

Refinement step

Cycle: 1 / Resolution: 2.51→64.64 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	34683	0	504	445	35632

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.012	36372
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.015	33894
X-RAY DIFFRACTION	r_angle_refined_deg	1.303	1.654	49633
X-RAY DIFFRACTION	r_angle_other_deg	1.13	1.584	78143
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.606	5	4355
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.792	24.385	1788
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.203	15	6085
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.351	15	97
X-RAY DIFFRACTION	r_chiral_restr	0.058	0.2	4994
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	44759
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	8551
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.567	1.969	17408
X-RAY DIFFRACTION	r_mcbond_other	1.567	1.969	17407
X-RAY DIFFRACTION	r_mcangle_it	2.824	2.942	21767
X-RAY DIFFRACTION	r_mcangle_other	2.824	2.942	21768
X-RAY DIFFRACTION	r_scbond_it	1.115	2.118	18964
X-RAY DIFFRACTION	r_scbond_other	1.115	2.118	18965
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.983	3.141	27867
X-RAY DIFFRACTION	r_long_range_B_refined	5.314	23.177	38545
X-RAY DIFFRACTION	r_long_range_B_other	5.31	23.146	38507
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	5982	0.07
1	2	B	5982	0.07
2	1	A	5860	0.07
2	2	C	5860	0.07
3	1	A	6036	0.06
3	2	D	6036	0.06
4	1	A	5947	0.08
4	2	E	5947	0.08
5	1	A	5846	0.08
5	2	F	5846	0.08
6	1	A	5871	0.08
6	2	G	5871	0.08
7	1	A	5971	0.09
7	2	H	5971	0.09
8	1	A	5933	0.08
8	2	I	5933	0.08
9	1	A	5803	0.08
9	2	J	5803	0.08
10	1	A	5855	0.07
10	2	K	5855	0.07
11	1	A	5824	0.08
11	2	L	5824	0.08
12	1	A	5874	0.05
12	2	M	5874	0.05
13	1	A	5942	0.08
13	2	N	5942	0.08
14	1	A	5833	0.08
14	2	O	5833	0.08
15	1	A	5858	0.07
15	2	P	5858	0.07
16	1	A	5962	0.07
16	2	Q	5962	0.07
17	1	A	5869	0.09
17	2	R	5869	0.09
18	1	A	5966	0.09
18	2	S	5966	0.09
19	1	A	5824	0.07
19	2	T	5824	0.07
20	1	A	5903	0.07
20	2	U	5903	0.07
21	1	A	6015	0.08
21	2	V	6015	0.08
22	1	A	5917	0.08
22	2	W	5917	0.08
23	1	A	5953	0.08
23	2	X	5953	0.08
24	1	B	5829	0.08
24	2	C	5829	0.08
25	1	B	5945	0.08
25	2	D	5945	0.08
26	1	B	5904	0.08
26	2	E	5904	0.08
27	1	B	5790	0.08
27	2	F	5790	0.08
28	1	B	5814	0.08
28	2	G	5814	0.08
29	1	B	5965	0.08
29	2	H	5965	0.08
30	1	B	5866	0.08
30	2	I	5866	0.08
31	1	B	5777	0.09
31	2	J	5777	0.09
32	1	B	5833	0.07
32	2	K	5833	0.07
33	1	B	5775	0.09
33	2	L	5775	0.09
34	1	B	5769	0.07
34	2	M	5769	0.07
35	1	B	5906	0.08
35	2	N	5906	0.08
36	1	B	5787	0.08
36	2	O	5787	0.08
37	1	B	5808	0.07
37	2	P	5808	0.07
38	1	B	5932	0.07
38	2	Q	5932	0.07
39	1	B	5827	0.09
39	2	R	5827	0.09
40	1	B	6052	0.09
40	2	S	6052	0.09
41	1	B	5777	0.06
41	2	T	5777	0.06
42	1	B	5881	0.07
42	2	U	5881	0.07
43	1	B	6057	0.1
43	2	V	6057	0.1
44	1	B	5857	0.07
44	2	W	5857	0.07
45	1	B	5931	0.09
45	2	X	5931	0.09
46	1	C	5873	0.07
46	2	D	5873	0.07
47	1	C	5814	0.09
47	2	E	5814	0.09
48	1	C	5809	0.08
48	2	F	5809	0.08
49	1	C	5758	0.08
49	2	G	5758	0.08
50	1	C	5818	0.08
50	2	H	5818	0.08
51	1	C	5801	0.08
51	2	I	5801	0.08
52	1	C	5757	0.09
52	2	J	5757	0.09
53	1	C	5836	0.08
53	2	K	5836	0.08
54	1	C	5788	0.08
54	2	L	5788	0.08
55	1	C	5799	0.07
55	2	M	5799	0.07
56	1	C	5865	0.07
56	2	N	5865	0.07
57	1	C	5824	0.07
57	2	O	5824	0.07
58	1	C	5769	0.08
58	2	P	5769	0.08
59	1	C	5853	0.07
59	2	Q	5853	0.07
60	1	C	5800	0.09
60	2	R	5800	0.09
61	1	C	5817	0.08
61	2	S	5817	0.08
62	1	C	5788	0.07
62	2	T	5788	0.07
63	1	C	5890	0.07
63	2	U	5890	0.07
64	1	C	5808	0.08
64	2	V	5808	0.08
65	1	C	5757	0.08
65	2	W	5757	0.08
66	1	C	5870	0.07
66	2	X	5870	0.07
67	1	D	5944	0.08
67	2	E	5944	0.08
68	1	D	5808	0.08
68	2	F	5808	0.08
69	1	D	5843	0.07
69	2	G	5843	0.07
70	1	D	5917	0.09
70	2	H	5917	0.09
71	1	D	5900	0.08
71	2	I	5900	0.08
72	1	D	5771	0.08
72	2	J	5771	0.08
73	1	D	5835	0.08
73	2	K	5835	0.08
74	1	D	5815	0.09
74	2	L	5815	0.09
75	1	D	5830	0.06
75	2	M	5830	0.06
76	1	D	5924	0.08
76	2	N	5924	0.08
77	1	D	5801	0.08
77	2	O	5801	0.08
78	1	D	5816	0.07
78	2	P	5816	0.07
79	1	D	5934	0.07
79	2	Q	5934	0.07
80	1	D	5848	0.09
80	2	R	5848	0.09
81	1	D	5948	0.08
81	2	S	5948	0.08
82	1	D	5793	0.07
82	2	T	5793	0.07
83	1	D	5880	0.08
83	2	U	5880	0.08
84	1	D	5977	0.07
84	2	V	5977	0.07
85	1	D	5849	0.09
85	2	W	5849	0.09
86	1	D	5916	0.08
86	2	X	5916	0.08
87	1	E	5780	0.09
87	2	F	5780	0.09
88	1	E	5798	0.08
88	2	G	5798	0.08
89	1	E	5894	0.08
89	2	H	5894	0.08
90	1	E	5922	0.07
90	2	I	5922	0.07
91	1	E	5825	0.08
91	2	J	5825	0.08
92	1	E	5804	0.07
92	2	K	5804	0.07
93	1	E	5832	0.08
93	2	L	5832	0.08
94	1	E	5776	0.08
94	2	M	5776	0.08
95	1	E	5897	0.08
95	2	N	5897	0.08
96	1	E	5776	0.08
96	2	O	5776	0.08
97	1	E	5794	0.08
97	2	P	5794	0.08
98	1	E	5917	0.08
98	2	Q	5917	0.08
99	1	E	5836	0.09
99	2	R	5836	0.09
100	1	E	5894	0.09
100	2	S	5894	0.09
101	1	E	5807	0.07
101	2	T	5807	0.07
102	1	E	5839	0.09
102	2	U	5839	0.09
103	1	E	5896	0.08
103	2	V	5896	0.08
104	1	E	5897	0.08
104	2	W	5897	0.08
105	1	E	5876	0.08
105	2	X	5876	0.08
106	1	F	5673	0.1
106	2	G	5673	0.1
107	1	F	5760	0.08
107	2	H	5760	0.08
108	1	F	5715	0.09
108	2	I	5715	0.09
109	1	F	5680	0.1
109	2	J	5680	0.1
110	1	F	5739	0.09
110	2	K	5739	0.09
111	1	F	5713	0.08
111	2	L	5713	0.08
112	1	F	5740	0.08
112	2	M	5740	0.08
113	1	F	5789	0.07
113	2	N	5789	0.07
114	1	F	5749	0.08
114	2	O	5749	0.08
115	1	F	5694	0.09
115	2	P	5694	0.09
116	1	F	5749	0.08
116	2	Q	5749	0.08
117	1	F	5747	0.09
117	2	R	5747	0.09
118	1	F	5754	0.09
118	2	S	5754	0.09
119	1	F	5725	0.08
119	2	T	5725	0.08
120	1	F	5765	0.08
120	2	U	5765	0.08
121	1	F	5734	0.1
121	2	V	5734	0.1
122	1	F	5695	0.09
122	2	W	5695	0.09
123	1	F	5776	0.07
123	2	X	5776	0.07
124	1	G	5843	0.07
124	2	H	5843	0.07
125	1	G	5792	0.09
125	2	I	5792	0.09
126	1	G	5787	0.08
126	2	J	5787	0.08
127	1	G	5779	0.08
127	2	K	5779	0.08
128	1	G	5763	0.08
128	2	L	5763	0.08
129	1	G	5814	0.07
129	2	M	5814	0.07
130	1	G	5863	0.08
130	2	N	5863	0.08
131	1	G	5764	0.08
131	2	O	5764	0.08
132	1	G	5898	0.07
132	2	P	5898	0.07
133	1	G	5850	0.07
133	2	Q	5850	0.07
134	1	G	5781	0.1
134	2	R	5781	0.1
135	1	G	5825	0.08
135	2	S	5825	0.08
136	1	G	5729	0.09
136	2	T	5729	0.09
137	1	G	5775	0.09
137	2	U	5775	0.09
138	1	G	5881	0.08
138	2	V	5881	0.08
139	1	G	5841	0.08
139	2	W	5841	0.08
140	1	G	5805	0.08
140	2	X	5805	0.08
141	1	H	5859	0.08
141	2	I	5859	0.08
142	1	H	5755	0.08
142	2	J	5755	0.08
143	1	H	5816	0.07
143	2	K	5816	0.07
144	1	H	5783	0.08
144	2	L	5783	0.08
145	1	H	5781	0.07
145	2	M	5781	0.07
146	1	H	5903	0.07
146	2	N	5903	0.07
147	1	H	5780	0.08
147	2	O	5780	0.08
148	1	H	5802	0.07
148	2	P	5802	0.07
149	1	H	5918	0.07
149	2	Q	5918	0.07
150	1	H	5812	0.09
150	2	R	5812	0.09
151	1	H	5892	0.1
151	2	S	5892	0.1
152	1	H	5769	0.07
152	2	T	5769	0.07
153	1	H	5868	0.07
153	2	U	5868	0.07
154	1	H	5908	0.1
154	2	V	5908	0.1
155	1	H	5862	0.08
155	2	W	5862	0.08
156	1	H	5913	0.08
156	2	X	5913	0.08
157	1	I	5745	0.09
157	2	J	5745	0.09
158	1	I	5778	0.08
158	2	K	5778	0.08
159	1	I	5829	0.08
159	2	L	5829	0.08
160	1	I	5753	0.07
160	2	M	5753	0.07
161	1	I	5886	0.08
161	2	N	5886	0.08
162	1	I	5770	0.07
162	2	O	5770	0.07
163	1	I	5763	0.08
163	2	P	5763	0.08
164	1	I	5889	0.08
164	2	Q	5889	0.08
165	1	I	5828	0.08
165	2	R	5828	0.08
166	1	I	5852	0.09
166	2	S	5852	0.09
167	1	I	5801	0.07
167	2	T	5801	0.07
168	1	I	5841	0.08
168	2	U	5841	0.08
169	1	I	5880	0.09
169	2	V	5880	0.09
170	1	I	5861	0.08
170	2	W	5861	0.08
171	1	I	5869	0.07
171	2	X	5869	0.07
172	1	J	5808	0.08
172	2	K	5808	0.08
173	1	J	5787	0.09
173	2	L	5787	0.09
174	1	J	5766	0.08
174	2	M	5766	0.08
175	1	J	5791	0.1
175	2	N	5791	0.1
176	1	J	5751	0.09
176	2	O	5751	0.09
177	1	J	5795	0.08
177	2	P	5795	0.08
178	1	J	5785	0.08
178	2	Q	5785	0.08
179	1	J	5743	0.1
179	2	R	5743	0.1
180	1	J	5796	0.09
180	2	S	5796	0.09
181	1	J	5774	0.08
181	2	T	5774	0.08
182	1	J	5754	0.09
182	2	U	5754	0.09
183	1	J	5813	0.09
183	2	V	5813	0.09
184	1	J	5783	0.09
184	2	W	5783	0.09
185	1	J	5815	0.09
185	2	X	5815	0.09
186	1	K	5747	0.09
186	2	L	5747	0.09
187	1	K	5782	0.07
187	2	M	5782	0.07
188	1	K	5833	0.08
188	2	N	5833	0.08
189	1	K	5776	0.08
189	2	O	5776	0.08
190	1	K	5769	0.08
190	2	P	5769	0.08
191	1	K	5837	0.07
191	2	Q	5837	0.07
192	1	K	5773	0.09
192	2	R	5773	0.09
193	1	K	5771	0.09
193	2	S	5771	0.09
194	1	K	5773	0.07
194	2	T	5773	0.07
195	1	K	5836	0.08
195	2	U	5836	0.08
196	1	K	5786	0.09
196	2	V	5786	0.09
197	1	K	5746	0.08
197	2	W	5746	0.08
198	1	K	5825	0.08
198	2	X	5825	0.08
199	1	L	5781	0.07
199	2	M	5781	0.07
200	1	L	5818	0.08
200	2	N	5818	0.08
201	1	L	5830	0.07
201	2	O	5830	0.07
202	1	L	5743	0.09
202	2	P	5743	0.09
203	1	L	5790	0.08
203	2	Q	5790	0.08
204	1	L	5844	0.08
204	2	R	5844	0.08
205	1	L	5795	0.09
205	2	S	5795	0.09
206	1	L	5773	0.08
206	2	T	5773	0.08
207	1	L	5799	0.08
207	2	U	5799	0.08
208	1	L	5800	0.09
208	2	V	5800	0.09
209	1	L	5800	0.08
209	2	W	5800	0.08
210	1	L	5837	0.08
210	2	X	5837	0.08
211	1	M	5814	0.08
211	2	N	5814	0.08
212	1	M	5802	0.08
212	2	O	5802	0.08
213	1	M	5813	0.06
213	2	P	5813	0.06
214	1	M	5783	0.08
214	2	Q	5783	0.08
215	1	M	5793	0.08
215	2	R	5793	0.08
216	1	M	5776	0.08
216	2	S	5776	0.08
217	1	M	5766	0.07
217	2	T	5766	0.07
218	1	M	5797	0.07
218	2	U	5797	0.07
219	1	M	5796	0.08
219	2	V	5796	0.08
220	1	M	5792	0.07
220	2	W	5792	0.07
221	1	M	5807	0.07
221	2	X	5807	0.07
222	1	N	5786	0.07
222	2	O	5786	0.07
223	1	N	5756	0.09
223	2	P	5756	0.09
224	1	N	5879	0.08
224	2	Q	5879	0.08
225	1	N	5822	0.08
225	2	R	5822	0.08
226	1	N	5846	0.08
226	2	S	5846	0.08
227	1	N	5771	0.08
227	2	T	5771	0.08
228	1	N	5852	0.08
228	2	U	5852	0.08
229	1	N	5850	0.08
229	2	V	5850	0.08
230	1	N	5818	0.08
230	2	W	5818	0.08
231	1	N	5878	0.07
231	2	X	5878	0.07
232	1	O	5722	0.08
232	2	P	5722	0.08
233	1	O	5745	0.08
233	2	Q	5745	0.08
234	1	O	5796	0.08
234	2	R	5796	0.08
235	1	O	5764	0.09
235	2	S	5764	0.09
236	1	O	5700	0.08
236	2	T	5700	0.08
237	1	O	5739	0.09
237	2	U	5739	0.09
238	1	O	5751	0.08
238	2	V	5751	0.08
239	1	O	5760	0.08
239	2	W	5760	0.08
240	1	O	5793	0.08
240	2	X	5793	0.08
241	1	P	5809	0.08
241	2	Q	5809	0.08
242	1	P	5779	0.09
242	2	R	5779	0.09
243	1	P	5792	0.09
243	2	S	5792	0.09
244	1	P	5719	0.08
244	2	T	5719	0.08
245	1	P	5773	0.08
245	2	U	5773	0.08
246	1	P	5833	0.08
246	2	V	5833	0.08
247	1	P	5824	0.08
247	2	W	5824	0.08
248	1	P	5796	0.08
248	2	X	5796	0.08
249	1	Q	5828	0.08
249	2	R	5828	0.08
250	1	Q	5875	0.08
250	2	S	5875	0.08
251	1	Q	5772	0.07
251	2	T	5772	0.07
252	1	Q	5869	0.08
252	2	U	5869	0.08
253	1	Q	5897	0.08
253	2	V	5897	0.08
254	1	Q	5876	0.07
254	2	W	5876	0.07
255	1	Q	5893	0.07
255	2	X	5893	0.07
256	1	R	5828	0.09
256	2	S	5828	0.09
257	1	R	5762	0.08
257	2	T	5762	0.08
258	1	R	5827	0.08
258	2	U	5827	0.08
259	1	R	5834	0.09
259	2	V	5834	0.09
260	1	R	5787	0.09
260	2	W	5787	0.09
261	1	R	5873	0.08
261	2	X	5873	0.08
262	1	S	5750	0.09
262	2	T	5750	0.09
263	1	S	5814	0.09
263	2	U	5814	0.09
264	1	S	6167	0.07
264	2	V	6167	0.07
265	1	S	5829	0.09
265	2	W	5829	0.09
266	1	S	5916	0.09
266	2	X	5916	0.09
267	1	T	5772	0.07
267	2	U	5772	0.07
268	1	T	5759	0.09
268	2	V	5759	0.09
269	1	T	5756	0.08
269	2	W	5756	0.08
270	1	T	5794	0.07
270	2	X	5794	0.07
271	1	U	5820	0.09
271	2	V	5820	0.09
272	1	U	5790	0.08
272	2	W	5790	0.08
273	1	U	5890	0.07
273	2	X	5890	0.07
274	1	V	5806	0.09
274	2	W	5806	0.09
275	1	V	5895	0.09
275	2	X	5895	0.09
276	1	W	5833	0.08
276	2	X	5833	0.08

LS refinement shell

Resolution: 2.51→2.575 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.372	553	-
Rwork	0.368	11318	-
obs	-	-	99.59 %

Refinement TLS params.

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

ID	L11 (°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)
1	3.5503	2.3741	-0.6871	5.5923	-0.7634	2.3371	-0.0328	0.3991	0.0285	-0.3916	0.1009	-0.0984	-0.3107	0.0168	-0.0681	0.4211	0.0517	0.0052	0.2688	0.0129	0.0074	17.1351	-59.5503	-43.6691
2	2.5274	-0.7315	0.8159	2.3822	-2.0623	6.056	0.0036	0.0178	0.2223	0.0589	0.0703	0.1641	-0.4698	-0.3803	-0.0739	0.3979	0.0949	0.0226	0.2691	0.0397	0.1225	2.4309	-47.797	-23.5029
3	3.2205	-1.9619	0.3631	6.1098	-0.1246	1.2586	-0.0469	-0.1242	0.4287	0.076	0.1234	-0.3001	-0.289	0.259	-0.0765	0.4323	-0.08	-0.0306	0.2876	0.0068	0.1019	29.6069	-47.3769	-22.5955
4	3.5866	-2.7415	-0.8065	5.8138	0.9944	2.6164	-0.1733	-0.5641	0.1131	0.4566	0.2075	-0.0074	-0.4573	-0.0135	-0.0342	0.7972	0.0092	0.0216	0.3924	-0.0583	0.0131	46.1418	-58.6383	-75.6787
5	2.342	0.1864	-0.0635	2.2601	1.7435	5.7837	-0.0118	-0.0834	0.4014	0.1006	0.0384	-0.2961	-0.6245	0.5874	-0.0267	0.9052	-0.1621	-0.0086	0.3202	-0.0371	0.2491	60.2162	-46.8562	-96.1186
6	2.89	1.9933	0.2896	5.8132	-0.1266	1.64	-0.126	0.0666	0.5593	-0.1211	0.1437	0.2924	-0.595	-0.2839	-0.0177	0.9275	0.1726	0.0129	0.3558	-0.0361	0.136	32.9131	-47.2025	-96.782
7	2.4772	0.2824	-0.1886	2.0034	-0.8484	5.9235	0.1166	-0.0278	-0.3806	0.0001	0.0107	0.2282	0.6357	-0.4989	-0.1274	0.7766	-0.0911	-0.0653	0.2331	0.0142	0.16	-31.7236	-38.532	-73.367
8	3.1257	2.3034	-0.6317	5.9831	-0.9458	1.8508	-0.0026	-0.0033	-0.5511	-0.1076	0.0687	-0.4633	0.6001	0.3513	-0.066	0.8003	0.2357	-0.0408	0.3481	-0.0378	0.142	-4.2484	-39.8973	-73.4283
9	3.0654	-2.569	1.4301	4.5388	-1.1243	3.3243	-0.0939	-0.3018	0.0081	0.2297	0.0877	-0.1979	0.4707	0.0652	0.0062	0.5695	0.0168	-0.0203	0.2292	0.0093	0.0157	-17.3265	-23.7461	-55.5222
10	2.272	-0.4678	-0.3132	1.8928	0.7066	6.4347	0.0298	0.1752	-0.3276	-0.3048	-0.0357	-0.1856	0.6437	0.5486	0.0059	0.6097	0.0797	0.075	0.3128	-0.0105	0.2079	-33.9779	-38.1909	-15.1823
11	3.3001	-2.2091	-0.6574	5.4947	0.9713	2.6575	-0.1771	0.0613	-0.6426	-0.1428	0.2688	0.4295	0.7386	-0.4216	-0.0917	0.6878	-0.2322	-0.0224	0.3823	0.0489	0.1588	-61.0587	-38.121	-14.4433
12	3.5233	2.4391	1.3227	4.9024	0.7805	3.3934	-0.0526	0.4818	0.0746	-0.4522	0.0812	0.2186	0.4328	-0.1527	-0.0286	0.6192	-0.0543	0.0181	0.3942	0.0056	0.0159	-47.7886	-22.9939	-32.8334
13	1.938	-0.1799	1.4152	3.0669	0.2743	6.0678	-0.1725	-0.1778	-0.2747	0.0865	0.12	-0.4432	0.5364	0.4719	0.0525	0.4372	0.2344	0.0038	0.576	-0.0519	0.2774	22.9178	-13.1398	-75.4719
14	5.6739	-1.9682	0.8389	3.0366	-0.8955	1.8319	0.1051	0.0576	0.2957	-0.1514	-0.0796	-0.6395	-0.1328	0.7217	-0.0255	0.4022	-0.0511	0.0203	0.6674	-0.1073	0.25	24.0231	13.9159	-78.556
15	5.5914	2.8474	0.8342	3.2594	0.782	2.7632	0.0814	-0.5158	0.1691	0.472	-0.0003	-0.0407	-0.0239	0.4895	-0.0811	0.4132	0.1507	-0.0335	0.5748	-0.0836	0.0683	9.9185	2.9725	-57.9953
16	2.0829	0.5796	1.8098	2.5713	0.2371	5.993	-0.073	0.1207	-0.1356	-0.2258	0.0672	0.3029	0.2123	-0.4278	0.0058	0.3827	-0.0208	-0.0362	0.5028	0.0957	0.2583	40.0336	-10.937	-12.5721
17	6.4793	1.6148	0.656	2.7771	0.7534	1.7453	0.1084	-0.0918	0.3167	0.0208	-0.1189	0.593	-0.2874	-0.4235	0.0105	0.5632	0.2004	0.0081	0.5214	0.0693	0.271	39.8851	16.214	-9.4653
18	5.2164	-2.2844	0.4556	3.3072	-0.616	2.359	-0.0743	0.4492	0.176	-0.4514	0.0702	0.12	-0.2599	-0.3762	0.0041	0.556	-0.0385	-0.034	0.5554	0.0986	0.0565	53.2183	4.7883	-30.4468
19	4.3358	2.0392	-0.9405	2.5509	-1.0603	3.0062	0.0306	-0.2732	-0.0403	0.4472	-0.0292	0.0506	0.1714	-0.3729	-0.0014	0.41	0.0103	-0.0057	0.3086	-0.0078	0.0286	-44.2637	3.6268	-57.6455
20	2.6489	-0.616	-1.5427	2.4135	1.0618	6.386	-0.0734	-0.0061	0.2742	-0.0009	0.0667	0.3108	-0.4914	-0.4373	0.0067	0.3519	0.0718	-0.047	0.3967	0.0637	0.2276	-56.8744	15.7909	-78.4628
21	5.7141	-2.017	-0.5262	3.2701	0.4894	1.7084	0.0921	0.0114	-0.2545	-0.0713	-0.0686	0.6249	0.4226	-0.5758	-0.0235	0.4921	-0.208	-0.0503	0.4923	0.0007	0.1627	-58.1444	-11.3127	-76.3683
22	4.4912	-2.4051	-0.9935	3.2474	0.8951	2.6502	0.069	0.3234	-0.0396	-0.4935	-0.0783	-0.0279	-0.0437	0.3138	0.0093	0.55	-0.1122	0.0432	0.4206	0.0025	0.0046	-19.8837	3.4196	-31.1166
23	1.9813	0.5661	-1.6213	2.7626	-0.8217	6.0845	-0.0759	0.1225	0.1488	-0.0273	0.0073	-0.3069	-0.5683	0.491	0.0686	0.5135	-0.2016	0.0303	0.495	-0.0218	0.182	-6.4122	15.3601	-10.6017
24	5.8711	1.644	-0.1258	3.6007	-0.4526	1.7089	0.1137	0.076	-0.3965	-0.0506	-0.1048	-0.6627	0.1646	0.5254	-0.0089	0.462	0.041	0.0845	0.5526	0.0189	0.1481	-6.152	-12.0271	-12.7346

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	{ A|186-371 }	A	186 - 371
2	X-RAY DIFFRACTION	2	{ B|186-371 }	B	186 - 371
3	X-RAY DIFFRACTION	3	{ C|186-371 }	C	186 - 371
4	X-RAY DIFFRACTION	4	{ D|186-371 }	D	186 - 371
5	X-RAY DIFFRACTION	5	{ E|186-371 }	E	186 - 371
6	X-RAY DIFFRACTION	6	{ F|186-371 }	F	186 - 371
7	X-RAY DIFFRACTION	7	{ G|186-371 }	G	186 - 371
8	X-RAY DIFFRACTION	8	{ H|186-371 }	H	186 - 371
9	X-RAY DIFFRACTION	9	{ I|186-371 }	I	186 - 371
10	X-RAY DIFFRACTION	10	{ J|186-371 }	J	186 - 371
11	X-RAY DIFFRACTION	11	{ K|186-371 }	K	186 - 371
12	X-RAY DIFFRACTION	12	{ L|186-371 }	L	186 - 371
13	X-RAY DIFFRACTION	13	{ M|186-371 }	M	186 - 371
14	X-RAY DIFFRACTION	14	{ N|186-371 }	N	186 - 371
15	X-RAY DIFFRACTION	15	{ O|186-371 }	O	186 - 371
16	X-RAY DIFFRACTION	16	{ P|186-371 }	P	186 - 371
17	X-RAY DIFFRACTION	17	{ Q|186-371 }	Q	186 - 371
18	X-RAY DIFFRACTION	18	{ R|186-371 }	R	186 - 371
19	X-RAY DIFFRACTION	19	{ S|186-371 }	S	186 - 371
20	X-RAY DIFFRACTION	20	{ T|186-371 }	T	186 - 371
21	X-RAY DIFFRACTION	21	{ U|186-371 }	U	186 - 371
22	X-RAY DIFFRACTION	22	{ V|186-371 }	V	186 - 371
23	X-RAY DIFFRACTION	23	{ W|186-371 }	W	186 - 371
24	X-RAY DIFFRACTION	24	{ X|186-371 }	X	186 - 371