PDB-28jf: BKPyV VP1 IN COMPLEX WITH VHH016

Basic information

• Entry: Database: PDB / ID: 28jf
• Title: BKPyV VP1 IN COMPLEX WITH VHH016

Components

• Capsid protein VP1
• VHH016

• Keywords: ANTIVIRAL PROTEIN / Viral capsid / BK virus / VHH
• Function / homology: :
• Biological species: Betapolyomavirus hominis; Lama glama (llama)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.593 Å
• Authors: Akkermans, O. / Ubeda Nicolau, C. / Sienaert, S. / De Graef, S. / Munawar, A. / Weeks, S.D.

Funding support

1items

Organization	Grant number	Country
Not funded

• Citation: Journal: To Be Published; Title: Natural and patient-derived mutations in BK polyomavirus VP1 reveal structural determinants of BC-loop dependent antibody escape; Authors: Akkermans, O. / Ubeda Nicolau, C. / Bandara, A. / Correa Sierra, C. / Martins, F. / De Graef, S. / Deans, E. / Ross, S. / Sienaert, S. / Galindo Cerrada, M. / Chitalia, V. / Mani, N. / Weeks, S. / Munawar, A.

History

Deposition	Feb 3, 2026	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 26, 2026	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: Capsid protein VP1

B: Capsid protein VP1

C: Capsid protein VP1

D: Capsid protein VP1

E: Capsid protein VP1

F: VHH016

G: VHH016

H: VHH016

I: VHH016

J: VHH016

L: Capsid protein VP1

M: Capsid protein VP1

N: Capsid protein VP1

O: Capsid protein VP1

P: Capsid protein VP1

Q: VHH016

R: VHH016

S: VHH016

T: VHH016

U: VHH016

hetero molecules

Summary:

• 436 kDa, 20 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	436,405	39
Polymers	435,968	20
Non-polymers	437	19
Water	5,909	328

1

Summary:

• Idetical with deposited unit
• defined by author
• Evidence: gel filtration

Symmetry operations:

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

Calculated values:

Buried area	67090 Å2
ΔGint	-489 kcal/mol
Surface area	138240 Å2

Unit cell

Length a, b, c (Å)	117.58, 135.27, 167.83
Angle α, β, γ (deg.)	90, 97.789, 90
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details (eV)
1	1	A
2	1	B
3	2	A
4	2	C
5	3	A
6	3	D
7	4	A
8	4	E
9	5	A
10	5	L
11	6	A
12	6	M
13	7	A
14	7	N
15	8	A
16	8	O
17	9	A
18	9	P
19	10	B
20	10	C
21	11	B
22	11	D
23	12	B
24	12	E
25	13	B
26	13	L
27	14	B
28	14	M
29	15	B
30	15	N
31	16	B
32	16	O
33	17	B
34	17	P
35	18	C
36	18	D
37	19	C
38	19	E
39	20	C
40	20	L
41	21	C
42	21	M
43	22	C
44	22	N
45	23	C
46	23	O
47	24	C
48	24	P
49	25	D
50	25	E
51	26	D
52	26	L
53	27	D
54	27	M
55	28	D
56	28	N
57	29	D
58	29	O
59	30	D
60	30	P
61	31	E
62	31	L
63	32	E
64	32	M
65	33	E
66	33	N
67	34	E
68	34	O
69	35	E
70	35	P
71	36	F
72	36	G
73	37	F
74	37	H
75	38	F
76	38	I
77	39	F
78	39	J
79	40	F
80	40	Q
81	41	F
82	41	R
83	42	F
84	42	S
85	43	F
86	43	T
87	44	F
88	44	U
89	45	G
90	45	H
91	46	G
92	46	I
93	47	G
94	47	J
95	48	G
96	48	Q
97	49	G
98	49	R
99	50	G
100	50	S
101	51	G
102	51	T
103	52	G
104	52	U
105	53	H
106	53	I
107	54	H
108	54	J
109	55	H
110	55	Q
111	56	H
112	56	R
113	57	H
114	57	S
115	58	H
116	58	T
117	59	H
118	59	U
119	60	I
120	60	J
121	61	I
122	61	Q
123	62	I
124	62	R
125	63	I
126	63	S
127	64	I
128	64	T
129	65	I
130	65	U
131	66	J
132	66	Q
133	67	J
134	67	R
135	68	J
136	68	S
137	69	J
138	69	T
139	70	J
140	70	U
141	71	L
142	71	M
143	72	L
144	72	N
145	73	L
146	73	O
147	74	L
148	74	P
149	75	M
150	75	N
151	76	M
152	76	O
153	77	M
154	77	P
155	78	N
156	78	O
157	79	N
158	79	P
159	80	O
160	80	P
161	81	Q
162	81	R
163	82	Q
164	82	S
165	83	Q
166	83	T
167	84	Q
168	84	U
169	85	R
170	85	S
171	86	R
172	86	T
173	87	R
174	87	U
175	88	S
176	88	T
177	89	S
178	89	U
179	90	T
180	90	U

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	LEU	LEU	LYS	LYS	A	A	26 - 296	2 - 272
2	1	1	LEU	LEU	LYS	LYS	B	B	26 - 296	2 - 272
3	2	2	GLU	GLU	VAL	VAL	A	A	33 - 295	9 - 271
4	2	2	GLU	GLU	VAL	VAL	C	C	33 - 295	9 - 271
5	3	3	GLU	GLU	VAL	VAL	A	A	33 - 295	9 - 271
6	3	3	GLU	GLU	VAL	VAL	D	D	33 - 295	9 - 271
7	4	4	LEU	LEU	ASN	ASN	A	A	26 - 297	2 - 273
8	4	4	LEU	LEU	ASN	ASN	E	E	26 - 297	2 - 273
9	5	5	LEU	LEU	VAL	VAL	A	A	26 - 295	2 - 271
10	5	5	LEU	LEU	VAL	VAL	L	K	26 - 295	2 - 271
11	6	6	GLU	GLU	VAL	VAL	A	A	33 - 295	9 - 271
12	6	6	GLU	GLU	VAL	VAL	M	L	33 - 295	9 - 271
13	7	7	VAL	VAL	VAL	VAL	A	A	34 - 295	10 - 271
14	7	7	VAL	VAL	VAL	VAL	N	M	34 - 295	10 - 271
15	8	8	GLU	GLU	VAL	VAL	A	A	33 - 295	9 - 271
16	8	8	GLU	GLU	VAL	VAL	O	N	33 - 295	9 - 271
17	9	9	LEU	LEU	ASN	ASN	A	A	26 - 297	2 - 273
18	9	9	LEU	LEU	ASN	ASN	P	O	26 - 297	2 - 273
19	10	10	GLU	GLU	VAL	VAL	B	B	33 - 295	9 - 271
20	10	10	GLU	GLU	VAL	VAL	C	C	33 - 295	9 - 271
21	11	11	GLU	GLU	VAL	VAL	B	B	33 - 295	9 - 271
22	11	11	GLU	GLU	VAL	VAL	D	D	33 - 295	9 - 271
23	12	12	LEU	LEU	LYS	LYS	B	B	26 - 296	2 - 272
24	12	12	LEU	LEU	LYS	LYS	E	E	26 - 296	2 - 272
25	13	13	LEU	LEU	LYS	LYS	B	B	26 - 296	2 - 272
26	13	13	LEU	LEU	LYS	LYS	L	K	26 - 296	2 - 272
27	14	14	GLU	GLU	VAL	VAL	B	B	33 - 295	9 - 271
28	14	14	GLU	GLU	VAL	VAL	M	L	33 - 295	9 - 271
29	15	15	VAL	VAL	VAL	VAL	B	B	34 - 295	10 - 271
30	15	15	VAL	VAL	VAL	VAL	N	M	34 - 295	10 - 271
31	16	16	GLU	GLU	LYS	LYS	B	B	33 - 296	9 - 272
32	16	16	GLU	GLU	LYS	LYS	O	N	33 - 296	9 - 272
33	17	17	LEU	LEU	LYS	LYS	B	B	26 - 296	2 - 272
34	17	17	LEU	LEU	LYS	LYS	P	O	26 - 296	2 - 272
35	18	18	GLU	GLU	LYS	LYS	C	C	33 - 296	9 - 272
36	18	18	GLU	GLU	LYS	LYS	D	D	33 - 296	9 - 272
37	19	19	GLU	GLU	VAL	VAL	C	C	33 - 295	9 - 271
38	19	19	GLU	GLU	VAL	VAL	E	E	33 - 295	9 - 271
39	20	20	GLU	GLU	VAL	VAL	C	C	33 - 295	9 - 271
40	20	20	GLU	GLU	VAL	VAL	L	K	33 - 295	9 - 271
41	21	21	GLU	GLU	LYS	LYS	C	C	33 - 296	9 - 272
42	21	21	GLU	GLU	LYS	LYS	M	L	33 - 296	9 - 272
43	22	22	VAL	VAL	LYS	LYS	C	C	34 - 296	10 - 272
44	22	22	VAL	VAL	LYS	LYS	N	M	34 - 296	10 - 272
45	23	23	GLU	GLU	LYS	LYS	C	C	33 - 296	9 - 272
46	23	23	GLU	GLU	LYS	LYS	O	N	33 - 296	9 - 272
47	24	24	GLU	GLU	VAL	VAL	C	C	33 - 295	9 - 271
48	24	24	GLU	GLU	VAL	VAL	P	O	33 - 295	9 - 271
49	25	25	GLU	GLU	VAL	VAL	D	D	33 - 295	9 - 271
50	25	25	GLU	GLU	VAL	VAL	E	E	33 - 295	9 - 271
51	26	26	GLU	GLU	VAL	VAL	D	D	33 - 295	9 - 271
52	26	26	GLU	GLU	VAL	VAL	L	K	33 - 295	9 - 271
53	27	27	GLU	GLU	LYS	LYS	D	D	33 - 296	9 - 272
54	27	27	GLU	GLU	LYS	LYS	M	L	33 - 296	9 - 272
55	28	28	VAL	VAL	LYS	LYS	D	D	34 - 296	10 - 272
56	28	28	VAL	VAL	LYS	LYS	N	M	34 - 296	10 - 272
57	29	29	GLU	GLU	LYS	LYS	D	D	33 - 296	9 - 272
58	29	29	GLU	GLU	LYS	LYS	O	N	33 - 296	9 - 272
59	30	30	GLU	GLU	VAL	VAL	D	D	33 - 295	9 - 271
60	30	30	GLU	GLU	VAL	VAL	P	O	33 - 295	9 - 271
61	31	31	LEU	LEU	LYS	LYS	E	E	26 - 296	2 - 272
62	31	31	LEU	LEU	LYS	LYS	L	K	26 - 296	2 - 272
63	32	32	GLU	GLU	VAL	VAL	E	E	33 - 295	9 - 271
64	32	32	GLU	GLU	VAL	VAL	M	L	33 - 295	9 - 271
65	33	33	VAL	VAL	VAL	VAL	E	E	34 - 295	10 - 271
66	33	33	VAL	VAL	VAL	VAL	N	M	34 - 295	10 - 271
67	34	34	GLU	GLU	VAL	VAL	E	E	33 - 295	9 - 271
68	34	34	GLU	GLU	VAL	VAL	O	N	33 - 295	9 - 271
69	35	35	LEU	LEU	ASN	ASN	E	E	26 - 297	2 - 273
70	35	35	LEU	LEU	ASN	ASN	P	O	26 - 297	2 - 273
71	36	36	VAL	VAL	SER	SER	F	F	2 - 118	2 - 118
72	36	36	VAL	VAL	SER	SER	G	G	2 - 118	2 - 118
73	37	37	GLU	GLU	HIS	HIS	F	F	1 - 119	1 - 119
74	37	37	GLU	GLU	HIS	HIS	H	H	1 - 119	1 - 119
75	38	38	VAL	VAL	SER	SER	F	F	2 - 117	2 - 117
76	38	38	VAL	VAL	SER	SER	I	I	2 - 117	2 - 117
77	39	39	VAL	VAL	VAL	VAL	F	F	2 - 116	2 - 116
78	39	39	VAL	VAL	VAL	VAL	J	J	2 - 116	2 - 116
79	40	40	VAL	VAL	SER	SER	F	F	2 - 118	2 - 118
80	40	40	VAL	VAL	SER	SER	Q	P	2 - 118	2 - 118
81	41	41	GLU	GLU	SER	SER	F	F	1 - 117	1 - 117
82	41	41	GLU	GLU	SER	SER	R	Q	1 - 117	1 - 117
83	42	42	GLU	GLU	SER	SER	F	F	1 - 117	1 - 117
84	42	42	GLU	GLU	SER	SER	S	R	1 - 117	1 - 117
85	43	43	GLU	GLU	HIS	HIS	F	F	1 - 119	1 - 119
86	43	43	GLU	GLU	HIS	HIS	T	S	1 - 119	1 - 119
87	44	44	GLU	GLU	SER	SER	F	F	1 - 117	1 - 117
88	44	44	GLU	GLU	SER	SER	U	T	1 - 117	1 - 117
89	45	45	VAL	VAL	SER	SER	G	G	2 - 118	2 - 118
90	45	45	VAL	VAL	SER	SER	H	H	2 - 118	2 - 118
91	46	46	VAL	VAL	SER	SER	G	G	2 - 117	2 - 117
92	46	46	VAL	VAL	SER	SER	I	I	2 - 117	2 - 117
93	47	47	VAL	VAL	VAL	VAL	G	G	2 - 116	2 - 116
94	47	47	VAL	VAL	VAL	VAL	J	J	2 - 116	2 - 116
95	48	48	VAL	VAL	HIS	HIS	G	G	2 - 119	2 - 119
96	48	48	VAL	VAL	HIS	HIS	Q	P	2 - 119	2 - 119
97	49	49	VAL	VAL	SER	SER	G	G	2 - 117	2 - 117
98	49	49	VAL	VAL	SER	SER	R	Q	2 - 117	2 - 117
99	50	50	VAL	VAL	SER	SER	G	G	2 - 117	2 - 117
100	50	50	VAL	VAL	SER	SER	S	R	2 - 117	2 - 117
101	51	51	VAL	VAL	SER	SER	G	G	2 - 118	2 - 118
102	51	51	VAL	VAL	SER	SER	T	S	2 - 118	2 - 118
103	52	52	VAL	VAL	SER	SER	G	G	2 - 117	2 - 117
104	52	52	VAL	VAL	SER	SER	U	T	2 - 117	2 - 117
105	53	53	VAL	VAL	SER	SER	H	H	2 - 117	2 - 117
106	53	53	VAL	VAL	SER	SER	I	I	2 - 117	2 - 117
107	54	54	VAL	VAL	VAL	VAL	H	H	2 - 116	2 - 116
108	54	54	VAL	VAL	VAL	VAL	J	J	2 - 116	2 - 116
109	55	55	VAL	VAL	SER	SER	H	H	2 - 118	2 - 118
110	55	55	VAL	VAL	SER	SER	Q	P	2 - 118	2 - 118
111	56	56	GLU	GLU	SER	SER	H	H	1 - 117	1 - 117
112	56	56	GLU	GLU	SER	SER	R	Q	1 - 117	1 - 117
113	57	57	GLU	GLU	SER	SER	H	H	1 - 117	1 - 117
114	57	57	GLU	GLU	SER	SER	S	R	1 - 117	1 - 117
115	58	58	GLU	GLU	HIS	HIS	H	H	1 - 120	1 - 120
116	58	58	GLU	GLU	HIS	HIS	T	S	1 - 120	1 - 120
117	59	59	GLU	GLU	SER	SER	H	H	1 - 117	1 - 117
118	59	59	GLU	GLU	SER	SER	U	T	1 - 117	1 - 117
119	60	60	VAL	VAL	VAL	VAL	I	I	2 - 116	2 - 116
120	60	60	VAL	VAL	VAL	VAL	J	J	2 - 116	2 - 116
121	61	61	VAL	VAL	SER	SER	I	I	2 - 117	2 - 117
122	61	61	VAL	VAL	SER	SER	Q	P	2 - 117	2 - 117
123	62	62	VAL	VAL	SER	SER	I	I	2 - 117	2 - 117
124	62	62	VAL	VAL	SER	SER	R	Q	2 - 117	2 - 117
125	63	63	VAL	VAL	SER	SER	I	I	2 - 117	2 - 117
126	63	63	VAL	VAL	SER	SER	S	R	2 - 117	2 - 117
127	64	64	VAL	VAL	SER	SER	I	I	2 - 117	2 - 117
128	64	64	VAL	VAL	SER	SER	T	S	2 - 117	2 - 117
129	65	65	VAL	VAL	SER	SER	I	I	2 - 117	2 - 117
130	65	65	VAL	VAL	SER	SER	U	T	2 - 117	2 - 117
131	66	66	VAL	VAL	VAL	VAL	J	J	2 - 116	2 - 116
132	66	66	VAL	VAL	VAL	VAL	Q	P	2 - 116	2 - 116
133	67	67	VAL	VAL	VAL	VAL	J	J	2 - 116	2 - 116
134	67	67	VAL	VAL	VAL	VAL	R	Q	2 - 116	2 - 116
135	68	68	VAL	VAL	VAL	VAL	J	J	2 - 116	2 - 116
136	68	68	VAL	VAL	VAL	VAL	S	R	2 - 116	2 - 116
137	69	69	VAL	VAL	VAL	VAL	J	J	2 - 116	2 - 116
138	69	69	VAL	VAL	VAL	VAL	T	S	2 - 116	2 - 116
139	70	70	VAL	VAL	VAL	VAL	J	J	2 - 116	2 - 116
140	70	70	VAL	VAL	VAL	VAL	U	T	2 - 116	2 - 116
141	71	71	GLU	GLU	VAL	VAL	L	K	33 - 295	9 - 271
142	71	71	GLU	GLU	VAL	VAL	M	L	33 - 295	9 - 271
143	72	72	VAL	VAL	VAL	VAL	L	K	34 - 295	10 - 271
144	72	72	VAL	VAL	VAL	VAL	N	M	34 - 295	10 - 271
145	73	73	GLU	GLU	VAL	VAL	L	K	33 - 295	9 - 271
146	73	73	GLU	GLU	VAL	VAL	O	N	33 - 295	9 - 271
147	74	74	LEU	LEU	LYS	LYS	L	K	26 - 296	2 - 272
148	74	74	LEU	LEU	LYS	LYS	P	O	26 - 296	2 - 272
149	75	75	VAL	VAL	LYS	LYS	M	L	34 - 296	10 - 272
150	75	75	VAL	VAL	LYS	LYS	N	M	34 - 296	10 - 272
151	76	76	GLU	GLU	LYS	LYS	M	L	33 - 296	9 - 272
152	76	76	GLU	GLU	LYS	LYS	O	N	33 - 296	9 - 272
153	77	77	GLU	GLU	VAL	VAL	M	L	33 - 295	9 - 271
154	77	77	GLU	GLU	VAL	VAL	P	O	33 - 295	9 - 271
155	78	78	VAL	VAL	VAL	VAL	N	M	34 - 295	10 - 271
156	78	78	VAL	VAL	VAL	VAL	O	N	34 - 295	10 - 271
157	79	79	VAL	VAL	VAL	VAL	N	M	34 - 295	10 - 271
158	79	79	VAL	VAL	VAL	VAL	P	O	34 - 295	10 - 271
159	80	80	GLU	GLU	VAL	VAL	O	N	33 - 295	9 - 271
160	80	80	GLU	GLU	VAL	VAL	P	O	33 - 295	9 - 271
161	81	81	VAL	VAL	SER	SER	Q	P	2 - 117	2 - 117
162	81	81	VAL	VAL	SER	SER	R	Q	2 - 117	2 - 117
163	82	82	VAL	VAL	SER	SER	Q	P	2 - 117	2 - 117
164	82	82	VAL	VAL	SER	SER	S	R	2 - 117	2 - 117
165	83	83	VAL	VAL	SER	SER	Q	P	2 - 118	2 - 118
166	83	83	VAL	VAL	SER	SER	T	S	2 - 118	2 - 118
167	84	84	VAL	VAL	SER	SER	Q	P	2 - 117	2 - 117
168	84	84	VAL	VAL	SER	SER	U	T	2 - 117	2 - 117
169	85	85	GLU	GLU	SER	SER	R	Q	1 - 118	1 - 118
170	85	85	GLU	GLU	SER	SER	S	R	1 - 118	1 - 118
171	86	86	GLU	GLU	SER	SER	R	Q	1 - 117	1 - 117
172	86	86	GLU	GLU	SER	SER	T	S	1 - 117	1 - 117
173	87	87	GLU	GLU	SER	SER	R	Q	1 - 118	1 - 118
174	87	87	GLU	GLU	SER	SER	U	T	1 - 118	1 - 118
175	88	88	GLU	GLU	SER	SER	S	R	1 - 117	1 - 117
176	88	88	GLU	GLU	SER	SER	T	S	1 - 117	1 - 117
177	89	89	GLU	GLU	SER	SER	S	R	1 - 118	1 - 118
178	89	89	GLU	GLU	SER	SER	U	T	1 - 118	1 - 118
179	90	90	GLU	GLU	SER	SER	T	S	1 - 117	1 - 117
180	90	90	GLU	GLU	SER	SER	U	T	1 - 117	1 - 117

NCS ensembles :

ID	Details (eV)
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56
29	Local NCS retraints between domains: 57 58
30	Local NCS retraints between domains: 59 60
31	Local NCS retraints between domains: 61 62
32	Local NCS retraints between domains: 63 64
33	Local NCS retraints between domains: 65 66
34	Local NCS retraints between domains: 67 68
35	Local NCS retraints between domains: 69 70
36	Local NCS retraints between domains: 71 72
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90
46	Local NCS retraints between domains: 91 92
47	Local NCS retraints between domains: 93 94
48	Local NCS retraints between domains: 95 96
49	Local NCS retraints between domains: 97 98
50	Local NCS retraints between domains: 99 100
51	Local NCS retraints between domains: 101 102
52	Local NCS retraints between domains: 103 104
53	Local NCS retraints between domains: 105 106
54	Local NCS retraints between domains: 107 108
55	Local NCS retraints between domains: 109 110
56	Local NCS retraints between domains: 111 112
57	Local NCS retraints between domains: 113 114
58	Local NCS retraints between domains: 115 116
59	Local NCS retraints between domains: 117 118
60	Local NCS retraints between domains: 119 120
61	Local NCS retraints between domains: 121 122
62	Local NCS retraints between domains: 123 124
63	Local NCS retraints between domains: 125 126
64	Local NCS retraints between domains: 127 128
65	Local NCS retraints between domains: 129 130
66	Local NCS retraints between domains: 131 132
67	Local NCS retraints between domains: 133 134
68	Local NCS retraints between domains: 135 136
69	Local NCS retraints between domains: 137 138
70	Local NCS retraints between domains: 139 140
71	Local NCS retraints between domains: 141 142
72	Local NCS retraints between domains: 143 144
73	Local NCS retraints between domains: 145 146
74	Local NCS retraints between domains: 147 148
75	Local NCS retraints between domains: 149 150
76	Local NCS retraints between domains: 151 152
77	Local NCS retraints between domains: 153 154
78	Local NCS retraints between domains: 155 156
79	Local NCS retraints between domains: 157 158
80	Local NCS retraints between domains: 159 160
81	Local NCS retraints between domains: 161 162
82	Local NCS retraints between domains: 163 164
83	Local NCS retraints between domains: 165 166
84	Local NCS retraints between domains: 167 168
85	Local NCS retraints between domains: 169 170
86	Local NCS retraints between domains: 171 172
87	Local NCS retraints between domains: 173 174
88	Local NCS retraints between domains: 175 176
89	Local NCS retraints between domains: 177 178
90	Local NCS retraints between domains: 179 180

Components

#1: Protein

A B C D E L M N O P
Capsid protein VP1

Details:

Mass: 29999.803 Da / Num. of mol.: 10 / Mutation: S104C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Betapolyomavirus hominis / Strain: Dunlop / Production host: Escherichia coli BL21 (bacteria) / Variant (production host): T7 express / References: UniProt: A0A3G2SFE7

#2: Antibody

F G H I J Q R S T U
VHH016

Details:

Mass: 13597.009 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Lama glama (llama) / Production host: Escherichia coli BL21 (bacteria) / Variant (production host): T7 Express

#3: Chemical

A-301 A-302 A-303 B-301 C-301 C-302 D-301 D-302 E-301 L-301 L-302 L-303 M-301 M-302 N-301 O-301 O-302 P-301 P-302
ChemComp-NA / SODIUM ION

Details:

Mass: 22.990 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: Na

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 328 / Source method: isolated from a natural source / Formula: H₂O

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

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.03 ų/Da / Density % sol: 59.45 %
• Crystal grow: Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 4.5 ; Details: 30% (v/v) PEG 400, 100 mM Sodium acetate/Acetic acid pH 4.5, 200 mM Calcium acetate

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 2 / Wavelength: 0.987 Å
• Detector: Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Nov 2, 2024
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.987 Å / Relative weight: 1
• Reflection: Resolution: 2.59→116.767 Å / Num. obs: 160823 / % possible obs: 99.9 % / Redundancy: 6.3 % / CC_1/2: 0.98 / R_pim(I) all: 0.0035 / Net I/σ(I): 5.1
• Reflection shell: Resolution: 2.59→2.64 Å / Redundancy: 5.9 % / Mean I/σ(I) obs: 0.5 / Num. unique obs: 5239 / CC_1/2: 0.33 / % possible all: 99.9

Processing

• Software: Name: REFMAC / Version: 5.8.0430 (refmacat 0.4.105) / Classification: refinement

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.593→116.767 Å / Cor.coef. F_o:F_c: 0.938 / Cor.coef. F_o:F_c free: 0.921 / SU B: 14.012 / SU ML: 0.267 / Cross valid method: FREE R-VALUE / ESU R: 0.517 / ESU R Free: 0.274
Details: Hydrogens have been added in their riding positions

	Rfactor	Num. reflection	% reflection
Rfree	0.2357	8025	4.99 %
Rwork	0.2114	152798	-
all	0.213	-	-
obs	-	160823	99.779 %

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

Displacement parameters

B_iso mean: 52.939 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	1.465 Å2	-0 Å2	0.532 Å2
2-	-	1.111 Å2	0 Å2
3-	-	-	-2.623 Å2

Refinement step

Cycle: LAST / Resolution: 2.593→116.767 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29190	0	19	328	29537

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.012	29868
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.016	27684
X-RAY DIFFRACTION	r_angle_refined_deg	1.306	1.818	40504
X-RAY DIFFRACTION	r_angle_other_deg	0.471	1.754	63765
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.132	5	3768
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	8.246	5	191
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.274	10	4881
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	14.533	10	1366
X-RAY DIFFRACTION	r_chiral_restr	0.062	0.2	4433
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	35833
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	6995
X-RAY DIFFRACTION	r_nbd_refined	0.207	0.2	4856
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.198	0.2	25739
X-RAY DIFFRACTION	r_nbtor_refined	0.173	0.2	14152
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.083	0.2	15964
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.14	0.2	803
X-RAY DIFFRACTION	r_metal_ion_refined	0.211	0.2	11
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.3	0.2	57
X-RAY DIFFRACTION	r_nbd_other	0.302	0.2	180
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.214	0.2	6
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.008	0.2	1
X-RAY DIFFRACTION	r_mcbond_it	3.788	5.111	15135
X-RAY DIFFRACTION	r_mcbond_other	3.788	5.111	15135
X-RAY DIFFRACTION	r_mcangle_it	5.925	9.154	18864
X-RAY DIFFRACTION	r_mcangle_other	5.925	9.155	18865
X-RAY DIFFRACTION	r_scbond_it	4.054	5.442	14733
X-RAY DIFFRACTION	r_scbond_other	4.054	5.443	14734
X-RAY DIFFRACTION	r_scangle_it	6.473	9.852	21634
X-RAY DIFFRACTION	r_scangle_other	6.473	9.852	21635
X-RAY DIFFRACTION	r_lrange_it	8.612	48.359	30828
X-RAY DIFFRACTION	r_lrange_other	8.612	48.346	30806
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.063	0.05	8049
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.067	0.05	7845
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.058	0.05	7777
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.07	0.05	8114
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.05	0.05	8152
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.056	0.05	7901
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.06	0.05	7741
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.056	0.05	7852
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.078	0.05	8087
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.061	0.05	7812
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.052	0.05	7776
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.067	0.05	8056
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.056	0.05	8085
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.047	0.05	7839
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.065	0.05	7720
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.061	0.05	7811
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.072	0.05	8045
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.062	0.05	7793
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.07	0.05	7821
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.065	0.05	7840
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.068	0.05	7877
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.058	0.05	7721
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.069	0.05	7843
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.065	0.05	7817
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.052	0.05	7791
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.046	0.05	7791
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.058	0.05	7793
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.058	0.05	7744
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.049	0.05	7834
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.049	0.05	7792
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.066	0.05	8115
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.068	0.05	7819
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.061	0.05	7702
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.062	0.05	7848
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.06	0.05	8173
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.069	0.05	3519
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.076	0.05	3553
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.07	0.05	3499
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.055	0.05	3535
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.072	0.05	3501
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.083	0.05	3501
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.055	0.05	3551
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.069	0.05	3561
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.076	0.05	3520
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.053	0.05	3547
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.059	0.05	3534
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.064	0.05	3487
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.069	0.05	3542
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.055	0.05	3519
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.066	0.05	3499
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.066	0.05	3521
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.065	0.05	3500
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.065	0.05	3508
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.062	0.05	3465
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.072	0.05	3497
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.07	0.05	3495
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.077	0.05	3481
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.08	0.05	3577
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.075	0.05	3485
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.072	0.05	3473
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.065	0.05	3516
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.07	0.05	3508
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.068	0.05	3507
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.073	0.05	3493
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.075	0.05	3489
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.072	0.05	3461
X-RAY DIFFRACTION	r_ncsr_local_group_67	0.064	0.05	3476
X-RAY DIFFRACTION	r_ncsr_local_group_68	0.054	0.05	3510
X-RAY DIFFRACTION	r_ncsr_local_group_69	0.064	0.05	3466
X-RAY DIFFRACTION	r_ncsr_local_group_70	0.057	0.05	3478
X-RAY DIFFRACTION	r_ncsr_local_group_71	0.06	0.05	7890
X-RAY DIFFRACTION	r_ncsr_local_group_72	0.059	0.05	7760
X-RAY DIFFRACTION	r_ncsr_local_group_73	0.053	0.05	7867
X-RAY DIFFRACTION	r_ncsr_local_group_74	0.065	0.05	8126
X-RAY DIFFRACTION	r_ncsr_local_group_75	0.06	0.05	7747
X-RAY DIFFRACTION	r_ncsr_local_group_76	0.059	0.05	7858
X-RAY DIFFRACTION	r_ncsr_local_group_77	0.066	0.05	7832
X-RAY DIFFRACTION	r_ncsr_local_group_78	0.045	0.05	7742
X-RAY DIFFRACTION	r_ncsr_local_group_79	0.064	0.05	7721
X-RAY DIFFRACTION	r_ncsr_local_group_80	0.059	0.05	7866
X-RAY DIFFRACTION	r_ncsr_local_group_81	0.071	0.05	3460
X-RAY DIFFRACTION	r_ncsr_local_group_82	0.064	0.05	3482
X-RAY DIFFRACTION	r_ncsr_local_group_83	0.052	0.05	3527
X-RAY DIFFRACTION	r_ncsr_local_group_84	0.077	0.05	3450
X-RAY DIFFRACTION	r_ncsr_local_group_85	0.073	0.05	3529
X-RAY DIFFRACTION	r_ncsr_local_group_86	0.077	0.05	3472
X-RAY DIFFRACTION	r_ncsr_local_group_87	0.078	0.05	3471
X-RAY DIFFRACTION	r_ncsr_local_group_88	0.065	0.05	3482
X-RAY DIFFRACTION	r_ncsr_local_group_89	0.071	0.05	3493
X-RAY DIFFRACTION	r_ncsr_local_group_90	0.075	0.05	3468

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.06346	0.0501
1	2	B	X-RAY DIFFRACTION	Local ncs	0.06346	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.06659	0.0501
2	4	C	X-RAY DIFFRACTION	Local ncs	0.06659	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.0577	0.0501
3	6	D	X-RAY DIFFRACTION	Local ncs	0.0577	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.07028	0.0501
4	8	E	X-RAY DIFFRACTION	Local ncs	0.07028	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.05047	0.05011
5	10	L	X-RAY DIFFRACTION	Local ncs	0.05047	0.05011
6	11	A	X-RAY DIFFRACTION	Local ncs	0.05606	0.0501
6	12	M	X-RAY DIFFRACTION	Local ncs	0.05606	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.06014	0.0501
7	14	N	X-RAY DIFFRACTION	Local ncs	0.06014	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.05606	0.0501
8	16	O	X-RAY DIFFRACTION	Local ncs	0.05606	0.0501
9	17	A	X-RAY DIFFRACTION	Local ncs	0.07795	0.0501
9	18	P	X-RAY DIFFRACTION	Local ncs	0.07795	0.0501
10	19	B	X-RAY DIFFRACTION	Local ncs	0.06073	0.0501
10	20	C	X-RAY DIFFRACTION	Local ncs	0.06073	0.0501
11	21	B	X-RAY DIFFRACTION	Local ncs	0.05215	0.05011
11	22	D	X-RAY DIFFRACTION	Local ncs	0.05215	0.05011
12	23	B	X-RAY DIFFRACTION	Local ncs	0.06659	0.0501
12	24	E	X-RAY DIFFRACTION	Local ncs	0.06659	0.0501
13	25	B	X-RAY DIFFRACTION	Local ncs	0.05615	0.05011
13	26	L	X-RAY DIFFRACTION	Local ncs	0.05615	0.05011
14	27	B	X-RAY DIFFRACTION	Local ncs	0.04748	0.05011
14	28	M	X-RAY DIFFRACTION	Local ncs	0.04748	0.05011
15	29	B	X-RAY DIFFRACTION	Local ncs	0.0645	0.05011
15	30	N	X-RAY DIFFRACTION	Local ncs	0.0645	0.05011
16	31	B	X-RAY DIFFRACTION	Local ncs	0.06108	0.05011
16	32	O	X-RAY DIFFRACTION	Local ncs	0.06108	0.05011
17	33	B	X-RAY DIFFRACTION	Local ncs	0.07156	0.0501
17	34	P	X-RAY DIFFRACTION	Local ncs	0.07156	0.0501
18	35	C	X-RAY DIFFRACTION	Local ncs	0.06157	0.05011
18	36	D	X-RAY DIFFRACTION	Local ncs	0.06157	0.05011
19	37	C	X-RAY DIFFRACTION	Local ncs	0.06994	0.0501
19	38	E	X-RAY DIFFRACTION	Local ncs	0.06994	0.0501
20	39	C	X-RAY DIFFRACTION	Local ncs	0.06455	0.0501
20	40	L	X-RAY DIFFRACTION	Local ncs	0.06455	0.0501
21	41	C	X-RAY DIFFRACTION	Local ncs	0.06831	0.0501
21	42	M	X-RAY DIFFRACTION	Local ncs	0.06831	0.0501
22	43	C	X-RAY DIFFRACTION	Local ncs	0.05841	0.0501
22	44	N	X-RAY DIFFRACTION	Local ncs	0.05841	0.0501
23	45	C	X-RAY DIFFRACTION	Local ncs	0.0693	0.05011
23	46	O	X-RAY DIFFRACTION	Local ncs	0.0693	0.05011
24	47	C	X-RAY DIFFRACTION	Local ncs	0.06532	0.0501
24	48	P	X-RAY DIFFRACTION	Local ncs	0.06532	0.0501
25	49	D	X-RAY DIFFRACTION	Local ncs	0.05201	0.0501
25	50	E	X-RAY DIFFRACTION	Local ncs	0.05201	0.0501
26	51	D	X-RAY DIFFRACTION	Local ncs	0.04585	0.05011
26	52	L	X-RAY DIFFRACTION	Local ncs	0.04585	0.05011
27	53	D	X-RAY DIFFRACTION	Local ncs	0.05753	0.0501
27	54	M	X-RAY DIFFRACTION	Local ncs	0.05753	0.0501
28	55	D	X-RAY DIFFRACTION	Local ncs	0.05826	0.0501
28	56	N	X-RAY DIFFRACTION	Local ncs	0.05826	0.0501
29	57	D	X-RAY DIFFRACTION	Local ncs	0.04894	0.05011
29	58	O	X-RAY DIFFRACTION	Local ncs	0.04894	0.05011
30	59	D	X-RAY DIFFRACTION	Local ncs	0.04913	0.0501
30	60	P	X-RAY DIFFRACTION	Local ncs	0.04913	0.0501
31	61	E	X-RAY DIFFRACTION	Local ncs	0.0657	0.0501
31	62	L	X-RAY DIFFRACTION	Local ncs	0.0657	0.0501
32	63	E	X-RAY DIFFRACTION	Local ncs	0.06795	0.0501
32	64	M	X-RAY DIFFRACTION	Local ncs	0.06795	0.0501
33	65	E	X-RAY DIFFRACTION	Local ncs	0.06139	0.0501
33	66	N	X-RAY DIFFRACTION	Local ncs	0.06139	0.0501
34	67	E	X-RAY DIFFRACTION	Local ncs	0.06155	0.0501
34	68	O	X-RAY DIFFRACTION	Local ncs	0.06155	0.0501
35	69	E	X-RAY DIFFRACTION	Local ncs	0.05965	0.0501
35	70	P	X-RAY DIFFRACTION	Local ncs	0.05965	0.0501
36	71	F	X-RAY DIFFRACTION	Local ncs	0.06921	0.05011
36	72	G	X-RAY DIFFRACTION	Local ncs	0.06921	0.05011
37	73	F	X-RAY DIFFRACTION	Local ncs	0.07599	0.05011
37	74	H	X-RAY DIFFRACTION	Local ncs	0.07599	0.05011
38	75	F	X-RAY DIFFRACTION	Local ncs	0.07016	0.05011
38	76	I	X-RAY DIFFRACTION	Local ncs	0.07016	0.05011
39	77	F	X-RAY DIFFRACTION	Local ncs	0.05514	0.05012
39	78	J	X-RAY DIFFRACTION	Local ncs	0.05514	0.05012
40	79	F	X-RAY DIFFRACTION	Local ncs	0.07214	0.05011
40	80	Q	X-RAY DIFFRACTION	Local ncs	0.07214	0.05011
41	81	F	X-RAY DIFFRACTION	Local ncs	0.08347	0.05011
41	82	R	X-RAY DIFFRACTION	Local ncs	0.08347	0.05011
42	83	F	X-RAY DIFFRACTION	Local ncs	0.05509	0.05011
42	84	S	X-RAY DIFFRACTION	Local ncs	0.05509	0.05011
43	85	F	X-RAY DIFFRACTION	Local ncs	0.06878	0.05011
43	86	T	X-RAY DIFFRACTION	Local ncs	0.06878	0.05011
44	87	F	X-RAY DIFFRACTION	Local ncs	0.07558	0.05011
44	88	U	X-RAY DIFFRACTION	Local ncs	0.07558	0.05011
45	89	G	X-RAY DIFFRACTION	Local ncs	0.05327	0.05011
45	90	H	X-RAY DIFFRACTION	Local ncs	0.05327	0.05011
46	91	G	X-RAY DIFFRACTION	Local ncs	0.05881	0.05012
46	92	I	X-RAY DIFFRACTION	Local ncs	0.05881	0.05012
47	93	G	X-RAY DIFFRACTION	Local ncs	0.06352	0.05011
47	94	J	X-RAY DIFFRACTION	Local ncs	0.06352	0.05011
48	95	G	X-RAY DIFFRACTION	Local ncs	0.06895	0.05011
48	96	Q	X-RAY DIFFRACTION	Local ncs	0.06895	0.05011
49	97	G	X-RAY DIFFRACTION	Local ncs	0.05469	0.05011
49	98	R	X-RAY DIFFRACTION	Local ncs	0.05469	0.05011
50	99	G	X-RAY DIFFRACTION	Local ncs	0.06576	0.05011
50	100	S	X-RAY DIFFRACTION	Local ncs	0.06576	0.05011
51	101	G	X-RAY DIFFRACTION	Local ncs	0.06569	0.05011
51	102	T	X-RAY DIFFRACTION	Local ncs	0.06569	0.05011
52	103	G	X-RAY DIFFRACTION	Local ncs	0.06485	0.05011
52	104	U	X-RAY DIFFRACTION	Local ncs	0.06485	0.05011
53	105	H	X-RAY DIFFRACTION	Local ncs	0.06533	0.05011
53	106	I	X-RAY DIFFRACTION	Local ncs	0.06533	0.05011
54	107	H	X-RAY DIFFRACTION	Local ncs	0.06153	0.05011
54	108	J	X-RAY DIFFRACTION	Local ncs	0.06153	0.05011
55	109	H	X-RAY DIFFRACTION	Local ncs	0.07207	0.05011
55	110	Q	X-RAY DIFFRACTION	Local ncs	0.07207	0.05011
56	111	H	X-RAY DIFFRACTION	Local ncs	0.0698	0.0501
56	112	R	X-RAY DIFFRACTION	Local ncs	0.0698	0.0501
57	113	H	X-RAY DIFFRACTION	Local ncs	0.07651	0.05011
57	114	S	X-RAY DIFFRACTION	Local ncs	0.07651	0.05011
58	115	H	X-RAY DIFFRACTION	Local ncs	0.0803	0.05011
58	116	T	X-RAY DIFFRACTION	Local ncs	0.0803	0.05011
59	117	H	X-RAY DIFFRACTION	Local ncs	0.0752	0.05011
59	118	U	X-RAY DIFFRACTION	Local ncs	0.0752	0.05011
60	119	I	X-RAY DIFFRACTION	Local ncs	0.07232	0.05011
60	120	J	X-RAY DIFFRACTION	Local ncs	0.07232	0.05011
61	121	I	X-RAY DIFFRACTION	Local ncs	0.06455	0.05011
61	122	Q	X-RAY DIFFRACTION	Local ncs	0.06455	0.05011
62	123	I	X-RAY DIFFRACTION	Local ncs	0.07024	0.05011
62	124	R	X-RAY DIFFRACTION	Local ncs	0.07024	0.05011
63	125	I	X-RAY DIFFRACTION	Local ncs	0.06812	0.05011
63	126	S	X-RAY DIFFRACTION	Local ncs	0.06812	0.05011
64	127	I	X-RAY DIFFRACTION	Local ncs	0.07299	0.05011
64	128	T	X-RAY DIFFRACTION	Local ncs	0.07299	0.05011
65	129	I	X-RAY DIFFRACTION	Local ncs	0.07462	0.05011
65	130	U	X-RAY DIFFRACTION	Local ncs	0.07462	0.05011
66	131	J	X-RAY DIFFRACTION	Local ncs	0.07201	0.05011
66	132	Q	X-RAY DIFFRACTION	Local ncs	0.07201	0.05011
67	133	J	X-RAY DIFFRACTION	Local ncs	0.06425	0.05011
67	134	R	X-RAY DIFFRACTION	Local ncs	0.06425	0.05011
68	135	J	X-RAY DIFFRACTION	Local ncs	0.05388	0.05012
68	136	S	X-RAY DIFFRACTION	Local ncs	0.05388	0.05012
69	137	J	X-RAY DIFFRACTION	Local ncs	0.06424	0.05011
69	138	T	X-RAY DIFFRACTION	Local ncs	0.06424	0.05011
70	139	J	X-RAY DIFFRACTION	Local ncs	0.05738	0.05011
70	140	U	X-RAY DIFFRACTION	Local ncs	0.05738	0.05011
71	141	L	X-RAY DIFFRACTION	Local ncs	0.06028	0.05011
71	142	M	X-RAY DIFFRACTION	Local ncs	0.06028	0.05011
72	143	L	X-RAY DIFFRACTION	Local ncs	0.05937	0.05011
72	144	N	X-RAY DIFFRACTION	Local ncs	0.05937	0.05011
73	145	L	X-RAY DIFFRACTION	Local ncs	0.0533	0.05011
73	146	O	X-RAY DIFFRACTION	Local ncs	0.0533	0.05011
74	147	L	X-RAY DIFFRACTION	Local ncs	0.06532	0.0501
74	148	P	X-RAY DIFFRACTION	Local ncs	0.06532	0.0501
75	149	M	X-RAY DIFFRACTION	Local ncs	0.05966	0.0501
75	150	N	X-RAY DIFFRACTION	Local ncs	0.05966	0.0501
76	151	M	X-RAY DIFFRACTION	Local ncs	0.05851	0.0501
76	152	O	X-RAY DIFFRACTION	Local ncs	0.05851	0.0501
77	153	M	X-RAY DIFFRACTION	Local ncs	0.06612	0.0501
77	154	P	X-RAY DIFFRACTION	Local ncs	0.06612	0.0501
78	155	N	X-RAY DIFFRACTION	Local ncs	0.04502	0.05011
78	156	O	X-RAY DIFFRACTION	Local ncs	0.04502	0.05011
79	157	N	X-RAY DIFFRACTION	Local ncs	0.06377	0.0501
79	158	P	X-RAY DIFFRACTION	Local ncs	0.06377	0.0501
80	159	O	X-RAY DIFFRACTION	Local ncs	0.05926	0.0501
80	160	P	X-RAY DIFFRACTION	Local ncs	0.05926	0.0501
81	161	Q	X-RAY DIFFRACTION	Local ncs	0.07058	0.05011
81	162	R	X-RAY DIFFRACTION	Local ncs	0.07058	0.05011
82	163	Q	X-RAY DIFFRACTION	Local ncs	0.06397	0.05011
82	164	S	X-RAY DIFFRACTION	Local ncs	0.06397	0.05011
83	165	Q	X-RAY DIFFRACTION	Local ncs	0.05244	0.05011
83	166	T	X-RAY DIFFRACTION	Local ncs	0.05244	0.05011
84	167	Q	X-RAY DIFFRACTION	Local ncs	0.07663	0.05011
84	168	U	X-RAY DIFFRACTION	Local ncs	0.07663	0.05011
85	169	R	X-RAY DIFFRACTION	Local ncs	0.07343	0.05011
85	170	S	X-RAY DIFFRACTION	Local ncs	0.07343	0.05011
86	171	R	X-RAY DIFFRACTION	Local ncs	0.0766	0.0501
86	172	T	X-RAY DIFFRACTION	Local ncs	0.0766	0.0501
87	173	R	X-RAY DIFFRACTION	Local ncs	0.07759	0.05011
87	174	U	X-RAY DIFFRACTION	Local ncs	0.07759	0.05011
88	175	S	X-RAY DIFFRACTION	Local ncs	0.06491	0.05011
88	176	T	X-RAY DIFFRACTION	Local ncs	0.06491	0.05011
89	177	S	X-RAY DIFFRACTION	Local ncs	0.07086	0.05011
89	178	U	X-RAY DIFFRACTION	Local ncs	0.07086	0.05011
90	179	T	X-RAY DIFFRACTION	Local ncs	0.07542	0.05011
90	180	U	X-RAY DIFFRACTION	Local ncs	0.07542	0.05011

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Rfactor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WRfactor Rwork
2.593-2.66	0.369	586	0.355	11104	0.355	11901	0.895	0.902	98.227	0.357
2.66-2.733	0.352	548	0.339	10974	0.34	11543	0.912	0.921	99.8181	0.34
2.733-2.812	0.348	579	0.32	10657	0.321	11247	0.919	0.932	99.9022	0.318
2.812-2.899	0.332	548	0.305	10378	0.307	10931	0.933	0.94	99.9543	0.299
2.899-2.994	0.293	537	0.281	10078	0.281	10620	0.945	0.95	99.9529	0.268
2.994-3.099	0.294	528	0.268	9705	0.269	10237	0.944	0.955	99.9609	0.251
3.099-3.216	0.272	496	0.244	9382	0.246	9881	0.956	0.964	99.9696	0.228
3.216-3.347	0.257	485	0.23	9058	0.231	9543	0.958	0.968	100	0.213
3.347-3.496	0.229	447	0.219	8672	0.22	9121	0.969	0.972	99.9781	0.204
3.496-3.666	0.247	460	0.217	8314	0.218	8775	0.962	0.972	99.9886	0.199
3.666-3.864	0.234	407	0.198	7881	0.199	8291	0.967	0.977	99.9638	0.182
3.864-4.099	0.206	361	0.173	7535	0.174	7898	0.975	0.983	99.9747	0.16
4.099-4.381	0.172	400	0.151	7001	0.152	7404	0.983	0.987	99.9595	0.142
4.381-4.732	0.15	332	0.137	6563	0.137	6902	0.986	0.989	99.8986	0.131
4.732-5.182	0.195	320	0.149	6033	0.151	6354	0.98	0.988	99.9843	0.144
5.182-5.793	0.196	296	0.17	5490	0.171	5787	0.977	0.985	99.9827	0.163
5.793-6.686	0.225	237	0.191	4838	0.192	5076	0.974	0.981	99.9803	0.18
6.686-8.182	0.184	216	0.169	4101	0.17	4319	0.979	0.982	99.9537	0.167
8.182-11.543	0.188	153	0.175	3214	0.176	3368	0.977	0.982	99.9703	0.18
11.543-116.767	0.286	89	0.27	1821	0.271	1923	0.949	0.942	99.324	0.287