PDB-8xu4: The Crystal Structure of MAPK2 from Biortus.

Basic information

• Entry: Database: PDB / ID: 8xu4
• Title: The Crystal Structure of MAPK2 from Biortus.
• Components: MAP kinase-activated protein kinase 2
• Keywords: TRANSFERASE / Kinase / Serine/threonine-protein kinase / DNA damage / ATP-binding

Function / homology

Function:

macropinocytosis / CREB phosphorylation / calcium-dependent protein serine/threonine kinase activity / Tristetraprolin (TTP, ZFP36) binds and destabilizes mRNA / Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA / leukotriene metabolic process / Synthesis of Leukotrienes (LT) and Eoxins (EX) / regulation of tumor necrosis factor production / regulation of tumor necrosis factor-mediated signaling pathway / calmodulin-dependent protein kinase activity / positive regulation of macrophage cytokine production / mitogen-activated protein kinase binding / regulation of interleukin-6 production / 3'-UTR-mediated mRNA stabilization / toll-like receptor signaling pathway / p38MAPK cascade / inner ear development / Regulation of HSF1-mediated heat shock response / cellular response to vascular endothelial growth factor stimulus / vascular endothelial growth factor receptor signaling pathway / regulation of cellular response to heat / p38MAPK events / regulation of mRNA stability / response to cytokine / activated TAK1 mediates p38 MAPK activation / Regulation of TNFR1 signaling / VEGFA-VEGFR2 Pathway / MAPK cascade / positive regulation of tumor necrosis factor production / peptidyl-serine phosphorylation / Oxidative Stress Induced Senescence / response to lipopolysaccharide / calmodulin binding / non-specific serine/threonine protein kinase / protein kinase activity / intracellular signal transduction / inflammatory response / protein phosphorylation / protein serine kinase activity / protein serine/threonine kinase activity / centrosome / DNA damage response / extracellular exosome / nucleoplasm / ATP binding / nucleus / cytosol / cytoplasm

Domain/homology:

MAP kinase activated protein kinase, C-terminal / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily

Component:

MALONIC ACID / MAP kinase-activated protein kinase 2

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.4 Å
• Authors: Wang, F. / Cheng, W. / Yuan, Z. / Qi, J. / Shen, Z.

Funding support

1items

Organization	Grant number	Country
Not funded

• Citation: Journal: To Be Published; Title: The Crystal Structure of MAPK2 from Biortus.; Authors: Wang, F. / Cheng, W. / Yuan, Z. / Qi, J. / Shen, Z.

History

Deposition	Jan 12, 2024	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jan 24, 2024	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: MAP kinase-activated protein kinase 2

B: MAP kinase-activated protein kinase 2

C: MAP kinase-activated protein kinase 2

D: MAP kinase-activated protein kinase 2

E: MAP kinase-activated protein kinase 2

F: MAP kinase-activated protein kinase 2

G: MAP kinase-activated protein kinase 2

H: MAP kinase-activated protein kinase 2

I: MAP kinase-activated protein kinase 2

J: MAP kinase-activated protein kinase 2

K: MAP kinase-activated protein kinase 2

L: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• 441 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	440,898	15
Polymers	440,585	12
Non-polymers	312	3
Water	1,459	81

1

A: MAP kinase-activated protein kinase 2

Summary:

• defined by author
• Evidence: gel filtration
• 36.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,715	1
Polymers	36,715	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

2

B: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 36.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,820	2
Polymers	36,715	1
Non-polymers	104	1
Water	18	1

Symmetry operations:

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

3

C: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 36.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,820	2
Polymers	36,715	1
Non-polymers	104	1
Water	18	1

Symmetry operations:

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

4

D: MAP kinase-activated protein kinase 2

Summary:

• defined by author
• 36.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,715	1
Polymers	36,715	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

5

E: MAP kinase-activated protein kinase 2

Summary:

• defined by author
• 36.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,715	1
Polymers	36,715	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

6

F: MAP kinase-activated protein kinase 2

Summary:

• defined by author
• 36.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,715	1
Polymers	36,715	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

7

G: MAP kinase-activated protein kinase 2

Summary:

• defined by author
• 36.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,715	1
Polymers	36,715	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

8

H: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 36.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,820	2
Polymers	36,715	1
Non-polymers	104	1
Water	18	1

Symmetry operations:

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

9

I: MAP kinase-activated protein kinase 2

Summary:

• defined by author
• 36.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,715	1
Polymers	36,715	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

10

J: MAP kinase-activated protein kinase 2

Summary:

• defined by author
• 36.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,715	1
Polymers	36,715	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

11

K: MAP kinase-activated protein kinase 2

Summary:

• defined by author
• 36.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,715	1
Polymers	36,715	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

12

L: MAP kinase-activated protein kinase 2

Summary:

• defined by author
• 36.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	36,715	1
Polymers	36,715	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	139.812, 179.015, 212.397
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P212121

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
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	F
11	6	A
12	6	G
13	7	A
14	7	H
15	8	A
16	8	I
17	9	A
18	9	J
19	10	A
20	10	K
21	11	A
22	11	L
23	12	B
24	12	C
25	13	B
26	13	D
27	14	B
28	14	E
29	15	B
30	15	F
31	16	B
32	16	G
33	17	B
34	17	H
35	18	B
36	18	I
37	19	B
38	19	J
39	20	B
40	20	K
41	21	B
42	21	L
43	22	C
44	22	D
45	23	C
46	23	E
47	24	C
48	24	F
49	25	C
50	25	G
51	26	C
52	26	H
53	27	C
54	27	I
55	28	C
56	28	J
57	29	C
58	29	K
59	30	C
60	30	L
61	31	D
62	31	E
63	32	D
64	32	F
65	33	D
66	33	G
67	34	D
68	34	H
69	35	D
70	35	I
71	36	D
72	36	J
73	37	D
74	37	K
75	38	D
76	38	L
77	39	E
78	39	F
79	40	E
80	40	G
81	41	E
82	41	H
83	42	E
84	42	I
85	43	E
86	43	J
87	44	E
88	44	K
89	45	E
90	45	L
91	46	F
92	46	G
93	47	F
94	47	H
95	48	F
96	48	I
97	49	F
98	49	J
99	50	F
100	50	K
101	51	F
102	51	L
103	52	G
104	52	H
105	53	G
106	53	I
107	54	G
108	54	J
109	55	G
110	55	K
111	56	G
112	56	L
113	57	H
114	57	I
115	58	H
116	58	J
117	59	H
118	59	K
119	60	H
120	60	L
121	61	I
122	61	J
123	62	I
124	62	K
125	63	I
126	63	L
127	64	J
128	64	K
129	65	J
130	65	L
131	66	K
132	66	L

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	HIS	HIS	ASP	ASP	A	A	47 - 351	1 - 305
2	2	1	HIS	HIS	ASP	ASP	B	B	47 - 351	1 - 305
3	3	2	VAL	VAL	ASP	ASP	A	A	48 - 351	2 - 305
4	4	2	VAL	VAL	ASP	ASP	C	C	48 - 351	2 - 305
5	5	3	HIS	HIS	TRP	TRP	A	A	47 - 349	1 - 303
6	6	3	HIS	HIS	TRP	TRP	D	D	47 - 349	1 - 303
7	7	4	HIS	HIS	ASP	ASP	A	A	47 - 351	1 - 305
8	8	4	HIS	HIS	ASP	ASP	E	E	47 - 351	1 - 305
9	9	5	HIS	HIS	ASP	ASP	A	A	47 - 351	1 - 305
10	10	5	HIS	HIS	ASP	ASP	F	F	47 - 351	1 - 305
11	11	6	HIS	HIS	ARG	ARG	A	A	47 - 348	1 - 302
12	12	6	HIS	HIS	ARG	ARG	G	G	47 - 348	1 - 302
13	13	7	HIS	HIS	ASP	ASP	A	A	47 - 351	1 - 305
14	14	7	HIS	HIS	ASP	ASP	H	H	47 - 351	1 - 305
15	15	8	HIS	HIS	LYS	LYS	A	A	47 - 346	1 - 300
16	16	8	HIS	HIS	LYS	LYS	I	I	47 - 346	1 - 300
17	17	9	HIS	HIS	GLU	GLU	A	A	47 - 350	1 - 304
18	18	9	HIS	HIS	GLU	GLU	J	J	47 - 350	1 - 304
19	19	10	HIS	HIS	ARG	ARG	A	A	47 - 348	1 - 302
20	20	10	HIS	HIS	ARG	ARG	K	K	47 - 348	1 - 302
21	21	11	HIS	HIS	ASP	ASP	A	A	47 - 351	1 - 305
22	22	11	HIS	HIS	ASP	ASP	L	L	47 - 351	1 - 305
23	23	12	VAL	VAL	ASP	ASP	B	B	48 - 351	2 - 305
24	24	12	VAL	VAL	ASP	ASP	C	C	48 - 351	2 - 305
25	25	13	HIS	HIS	TRP	TRP	B	B	47 - 349	1 - 303
26	26	13	HIS	HIS	TRP	TRP	D	D	47 - 349	1 - 303
27	27	14	HIS	HIS	ASP	ASP	B	B	47 - 351	1 - 305
28	28	14	HIS	HIS	ASP	ASP	E	E	47 - 351	1 - 305
29	29	15	HIS	HIS	ASP	ASP	B	B	47 - 351	1 - 305
30	30	15	HIS	HIS	ASP	ASP	F	F	47 - 351	1 - 305
31	31	16	HIS	HIS	ARG	ARG	B	B	47 - 348	1 - 302
32	32	16	HIS	HIS	ARG	ARG	G	G	47 - 348	1 - 302
33	33	17	HIS	HIS	ASP	ASP	B	B	47 - 351	1 - 305
34	34	17	HIS	HIS	ASP	ASP	H	H	47 - 351	1 - 305
35	35	18	HIS	HIS	GLU	GLU	B	B	47 - 347	1 - 301
36	36	18	HIS	HIS	GLU	GLU	I	I	47 - 347	1 - 301
37	37	19	HIS	HIS	GLU	GLU	B	B	47 - 350	1 - 304
38	38	19	HIS	HIS	GLU	GLU	J	J	47 - 350	1 - 304
39	39	20	HIS	HIS	ARG	ARG	B	B	47 - 348	1 - 302
40	40	20	HIS	HIS	ARG	ARG	K	K	47 - 348	1 - 302
41	41	21	HIS	HIS	ASP	ASP	B	B	47 - 351	1 - 305
42	42	21	HIS	HIS	ASP	ASP	L	L	47 - 351	1 - 305
43	43	22	VAL	VAL	TRP	TRP	C	C	48 - 349	2 - 303
44	44	22	VAL	VAL	TRP	TRP	D	D	48 - 349	2 - 303
45	45	23	VAL	VAL	ASP	ASP	C	C	48 - 351	2 - 305
46	46	23	VAL	VAL	ASP	ASP	E	E	48 - 351	2 - 305
47	47	24	VAL	VAL	ASP	ASP	C	C	48 - 351	2 - 305
48	48	24	VAL	VAL	ASP	ASP	F	F	48 - 351	2 - 305
49	49	25	VAL	VAL	ARG	ARG	C	C	48 - 348	2 - 302
50	50	25	VAL	VAL	ARG	ARG	G	G	48 - 348	2 - 302
51	51	26	VAL	VAL	ASP	ASP	C	C	48 - 351	2 - 305
52	52	26	VAL	VAL	ASP	ASP	H	H	48 - 351	2 - 305
53	53	27	VAL	VAL	GLU	GLU	C	C	48 - 347	2 - 301
54	54	27	VAL	VAL	GLU	GLU	I	I	48 - 347	2 - 301
55	55	28	VAL	VAL	GLU	GLU	C	C	48 - 350	2 - 304
56	56	28	VAL	VAL	GLU	GLU	J	J	48 - 350	2 - 304
57	57	29	VAL	VAL	ARG	ARG	C	C	48 - 348	2 - 302
58	58	29	VAL	VAL	ARG	ARG	K	K	48 - 348	2 - 302
59	59	30	VAL	VAL	ASP	ASP	C	C	48 - 351	2 - 305
60	60	30	VAL	VAL	ASP	ASP	L	L	48 - 351	2 - 305
61	61	31	HIS	HIS	TRP	TRP	D	D	47 - 349	1 - 303
62	62	31	HIS	HIS	TRP	TRP	E	E	47 - 349	1 - 303
63	63	32	HIS	HIS	TRP	TRP	D	D	47 - 349	1 - 303
64	64	32	HIS	HIS	TRP	TRP	F	F	47 - 349	1 - 303
65	65	33	HIS	HIS	ARG	ARG	D	D	47 - 348	1 - 302
66	66	33	HIS	HIS	ARG	ARG	G	G	47 - 348	1 - 302
67	67	34	HIS	HIS	TRP	TRP	D	D	47 - 349	1 - 303
68	68	34	HIS	HIS	TRP	TRP	H	H	47 - 349	1 - 303
69	69	35	HIS	HIS	GLU	GLU	D	D	47 - 347	1 - 301
70	70	35	HIS	HIS	GLU	GLU	I	I	47 - 347	1 - 301
71	71	36	HIS	HIS	TRP	TRP	D	D	47 - 349	1 - 303
72	72	36	HIS	HIS	TRP	TRP	J	J	47 - 349	1 - 303
73	73	37	HIS	HIS	ARG	ARG	D	D	47 - 348	1 - 302
74	74	37	HIS	HIS	ARG	ARG	K	K	47 - 348	1 - 302
75	75	38	HIS	HIS	TRP	TRP	D	D	47 - 349	1 - 303
76	76	38	HIS	HIS	TRP	TRP	L	L	47 - 349	1 - 303
77	77	39	HIS	HIS	LYS	LYS	E	E	47 - 353	1 - 307
78	78	39	HIS	HIS	LYS	LYS	F	F	47 - 353	1 - 307
79	79	40	HIS	HIS	ARG	ARG	E	E	47 - 348	1 - 302
80	80	40	HIS	HIS	ARG	ARG	G	G	47 - 348	1 - 302
81	81	41	HIS	HIS	LYS	LYS	E	E	47 - 353	1 - 307
82	82	41	HIS	HIS	LYS	LYS	H	H	47 - 353	1 - 307
83	83	42	HIS	HIS	GLU	GLU	E	E	47 - 347	1 - 301
84	84	42	HIS	HIS	GLU	GLU	I	I	47 - 347	1 - 301
85	85	43	HIS	HIS	GLU	GLU	E	E	47 - 350	1 - 304
86	86	43	HIS	HIS	GLU	GLU	J	J	47 - 350	1 - 304
87	87	44	HIS	HIS	ARG	ARG	E	E	47 - 348	1 - 302
88	88	44	HIS	HIS	ARG	ARG	K	K	47 - 348	1 - 302
89	89	45	HIS	HIS	LYS	LYS	E	E	47 - 353	1 - 307
90	90	45	HIS	HIS	LYS	LYS	L	L	47 - 353	1 - 307
91	91	46	HIS	HIS	ARG	ARG	F	F	47 - 348	1 - 302
92	92	46	HIS	HIS	ARG	ARG	G	G	47 - 348	1 - 302
93	93	47	HIS	HIS	LYS	LYS	F	F	47 - 353	1 - 307
94	94	47	HIS	HIS	LYS	LYS	H	H	47 - 353	1 - 307
95	95	48	HIS	HIS	GLU	GLU	F	F	47 - 347	1 - 301
96	96	48	HIS	HIS	GLU	GLU	I	I	47 - 347	1 - 301
97	97	49	HIS	HIS	GLU	GLU	F	F	47 - 350	1 - 304
98	98	49	HIS	HIS	GLU	GLU	J	J	47 - 350	1 - 304
99	99	50	HIS	HIS	ARG	ARG	F	F	47 - 348	1 - 302
100	100	50	HIS	HIS	ARG	ARG	K	K	47 - 348	1 - 302
101	101	51	HIS	HIS	LYS	LYS	F	F	47 - 353	1 - 307
102	102	51	HIS	HIS	LYS	LYS	L	L	47 - 353	1 - 307
103	103	52	HIS	HIS	ARG	ARG	G	G	47 - 348	1 - 302
104	104	52	HIS	HIS	ARG	ARG	H	H	47 - 348	1 - 302
105	105	53	HIS	HIS	GLU	GLU	G	G	47 - 347	1 - 301
106	106	53	HIS	HIS	GLU	GLU	I	I	47 - 347	1 - 301
107	107	54	HIS	HIS	ARG	ARG	G	G	47 - 348	1 - 302
108	108	54	HIS	HIS	ARG	ARG	J	J	47 - 348	1 - 302
109	109	55	HIS	HIS	ARG	ARG	G	G	47 - 348	1 - 302
110	110	55	HIS	HIS	ARG	ARG	K	K	47 - 348	1 - 302
111	111	56	HIS	HIS	ARG	ARG	G	G	47 - 348	1 - 302
112	112	56	HIS	HIS	ARG	ARG	L	L	47 - 348	1 - 302
113	113	57	HIS	HIS	LYS	LYS	H	H	47 - 346	1 - 300
114	114	57	HIS	HIS	LYS	LYS	I	I	47 - 346	1 - 300
115	115	58	HIS	HIS	GLU	GLU	H	H	47 - 350	1 - 304
116	116	58	HIS	HIS	GLU	GLU	J	J	47 - 350	1 - 304
117	117	59	HIS	HIS	ARG	ARG	H	H	47 - 348	1 - 302
118	118	59	HIS	HIS	ARG	ARG	K	K	47 - 348	1 - 302
119	119	60	HIS	HIS	GLU	GLU	H	H	47 - 354	1 - 308
120	120	60	HIS	HIS	GLU	GLU	L	L	47 - 354	1 - 308
121	121	61	HIS	HIS	GLU	GLU	I	I	47 - 347	1 - 301
122	122	61	HIS	HIS	GLU	GLU	J	J	47 - 347	1 - 301
123	123	62	HIS	HIS	GLU	GLU	I	I	47 - 347	1 - 301
124	124	62	HIS	HIS	GLU	GLU	K	K	47 - 347	1 - 301
125	125	63	HIS	HIS	GLU	GLU	I	I	47 - 347	1 - 301
126	126	63	HIS	HIS	GLU	GLU	L	L	47 - 347	1 - 301
127	127	64	HIS	HIS	ARG	ARG	J	J	47 - 348	1 - 302
128	128	64	HIS	HIS	ARG	ARG	K	K	47 - 348	1 - 302
129	129	65	HIS	HIS	GLU	GLU	J	J	47 - 350	1 - 304
130	130	65	HIS	HIS	GLU	GLU	L	L	47 - 350	1 - 304
131	131	66	HIS	HIS	GLU	GLU	K	K	47 - 347	1 - 301
132	132	66	HIS	HIS	GLU	GLU	L	L	47 - 347	1 - 301

NCS ensembles :

ID	Details
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

Components

#1: Protein

A B C D E F G H I J K L
MAP kinase-activated protein kinase 2 / MAPK-activated protein kinase 2 / MAPKAP kinase 2 / MAPKAP-K2 / MAPKAPK-2 / MK-2 / MK2

Details:

Mass: 36715.457 Da / Num. of mol.: 12 / Mutation: S216G
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: MAPKAPK2 / Production host: Escherichia coli (E. coli)
References: UniProt: P49137, non-specific serine/threonine protein kinase

#2: Chemical

B-401 C-401 H-401 ChemComp-MLA / MALONIC ACID / DICARBOXYLIC ACID C3 / PROPANEDIOLIC ACID / METHANEDICARBOXYLIC ACID / Malonic acid

Details:

Mass: 104.061 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₄O₄ / Feature type: SUBJECT OF INVESTIGATION

#3: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 81 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.02 ų/Da / Density % sol: 59.22 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop; Details: 1.1M Sodium malonate dibasic monohydrate, 0.1M HEPES pH7, 0.5% v/v Jeffamine ED2003

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.953727 Å
• Detector: Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Feb 10, 2023
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.953727 Å / Relative weight: 1
• Reflection: Resolution: 3.4→48.953 Å / Num. obs: 73900 / % possible obs: 100 % / Redundancy: 11.4 % / R_merge(I) obs: 0.148 / Net I/σ(I): 13
• Reflection shell: Resolution: 3.4→3.47 Å / R_merge(I) obs: 1.03 / Num. unique obs: 5174

Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.4→48.953 Å / Cor.coef. F_o:F_c: 0.927 / Cor.coef. F_o:F_c free: 0.903 / WR_factor R_free: 0.247 / WR_factor R_work: 0.198 / SU B: 27.939 / SU ML: 0.438 / Average fsc free: 0.8985 / Average fsc work: 0.9159 / Cross valid method: FREE R-VALUE / ESU R Free: 0.57
Details: Hydrogens have been added in their riding positions

	Rfactor	Num. reflection	% reflection
Rfree	0.2631	3807	5.152 %
Rwork	0.2136	70093	-
all	0.216	-	-
obs	-	73900	99.947 %

• 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: 110.328 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	3.281 Å2	-0 Å2	0 Å2
2-	-	-3.018 Å2	-0 Å2
3-	-	-	-0.263 Å2

Refinement step

Cycle: LAST / Resolution: 3.4→48.953 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	27342	0	21	81	27444

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	27924
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	27162
X-RAY DIFFRACTION	r_angle_refined_deg	1.348	1.651	37597
X-RAY DIFFRACTION	r_angle_other_deg	1.242	1.582	62729
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.876	5	3288
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	22.118	21.954	1484
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.434	15	5346
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.789	15	201
X-RAY DIFFRACTION	r_chiral_restr	0.063	0.2	3613
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	30466
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	6276
X-RAY DIFFRACTION	r_nbd_refined	0.195	0.2	5125
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.186	0.2	24864
X-RAY DIFFRACTION	r_nbtor_refined	0.16	0.2	13838
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.074	0.2	13864
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.115	0.2	346
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.085	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.292	0.2	127
X-RAY DIFFRACTION	r_nbd_other	0.256	0.2	510
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.19	0.2	31
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.032	0.2	1
X-RAY DIFFRACTION	r_mcbond_it	8.469	11.262	13317
X-RAY DIFFRACTION	r_mcbond_other	8.466	11.262	13316
X-RAY DIFFRACTION	r_mcangle_it	13.044	16.887	16550
X-RAY DIFFRACTION	r_mcangle_other	13.044	16.887	16551
X-RAY DIFFRACTION	r_scbond_it	8.858	12.135	14607
X-RAY DIFFRACTION	r_scbond_other	8.858	12.135	14606
X-RAY DIFFRACTION	r_scangle_it	13.713	17.897	21047
X-RAY DIFFRACTION	r_scangle_other	13.713	17.897	21048
X-RAY DIFFRACTION	r_lrange_it	21.146	213.572	112684
X-RAY DIFFRACTION	r_lrange_other	21.147	213.58	112670
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.107	0.05	9026
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.104	0.05	8998
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.11	0.05	8776
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.116	0.05	8744
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.118	0.05	8560
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.108	0.05	8503
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.117	0.05	8489
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.105	0.05	8453
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.116	0.05	8543
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.108	0.05	8434
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.117	0.05	8345
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.101	0.05	9113
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.105	0.05	9097
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.12	0.05	8832
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.116	0.05	8712
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.114	0.05	8592
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.111	0.05	8543
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.1	0.05	8576
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.12	0.05	8596
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.117	0.05	8457
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.121	0.05	8418
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.105	0.05	8971
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.117	0.05	8794
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.115	0.05	8713
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.113	0.05	8567
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.107	0.05	8580
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.1	0.05	8526
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.119	0.05	8617
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.112	0.05	8462
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.113	0.05	8454
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.117	0.05	8673
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.12	0.05	8649
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.113	0.05	8548
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.108	0.05	8431
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.1	0.05	8464
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.118	0.05	8586
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.11	0.05	8471
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.118	0.05	8333
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.119	0.05	8794
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.117	0.05	8564
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.113	0.05	8665
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.104	0.05	8512
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.116	0.05	8439
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.118	0.05	8435
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.119	0.05	8447
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.112	0.05	8549
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.112	0.05	8603
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.1	0.05	8511
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.108	0.05	8519
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.113	0.05	8373
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.118	0.05	8453
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.115	0.05	8362
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.106	0.05	8345
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.119	0.05	8431
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.111	0.05	8457
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.119	0.05	8353
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.107	0.05	8316
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.113	0.05	8221
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.124	0.05	8121
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.12	0.05	8280
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.103	0.05	8300
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.105	0.05	8179
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.109	0.05	8124
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.112	0.05	8317
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.115	0.05	8441
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.121	0.05	8260

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	0.10705	0.05009
1	2	B	X-RAY DIFFRACTION	Local ncs	0.10705	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.10385	0.05009
2	4	C	X-RAY DIFFRACTION	Local ncs	0.10385	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.11015	0.05009
3	6	D	X-RAY DIFFRACTION	Local ncs	0.11015	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.11647	0.05009
4	8	E	X-RAY DIFFRACTION	Local ncs	0.11647	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.11764	0.05009
5	10	F	X-RAY DIFFRACTION	Local ncs	0.11764	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.10756	0.05009
6	12	G	X-RAY DIFFRACTION	Local ncs	0.10756	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.11744	0.05009
7	14	H	X-RAY DIFFRACTION	Local ncs	0.11744	0.05009
8	15	A	X-RAY DIFFRACTION	Local ncs	0.10464	0.05009
8	16	I	X-RAY DIFFRACTION	Local ncs	0.10464	0.05009
9	17	A	X-RAY DIFFRACTION	Local ncs	0.11556	0.05009
9	18	J	X-RAY DIFFRACTION	Local ncs	0.11556	0.05009
10	19	A	X-RAY DIFFRACTION	Local ncs	0.10785	0.05009
10	20	K	X-RAY DIFFRACTION	Local ncs	0.10785	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.11741	0.05009
11	22	L	X-RAY DIFFRACTION	Local ncs	0.11741	0.05009
12	23	B	X-RAY DIFFRACTION	Local ncs	0.10062	0.05009
12	24	C	X-RAY DIFFRACTION	Local ncs	0.10062	0.05009
13	25	B	X-RAY DIFFRACTION	Local ncs	0.10509	0.05009
13	26	D	X-RAY DIFFRACTION	Local ncs	0.10509	0.05009
14	27	B	X-RAY DIFFRACTION	Local ncs	0.1196	0.05009
14	28	E	X-RAY DIFFRACTION	Local ncs	0.1196	0.05009
15	29	B	X-RAY DIFFRACTION	Local ncs	0.11583	0.05009
15	30	F	X-RAY DIFFRACTION	Local ncs	0.11583	0.05009
16	31	B	X-RAY DIFFRACTION	Local ncs	0.1143	0.05009
16	32	G	X-RAY DIFFRACTION	Local ncs	0.1143	0.05009
17	33	B	X-RAY DIFFRACTION	Local ncs	0.11125	0.05009
17	34	H	X-RAY DIFFRACTION	Local ncs	0.11125	0.05009
18	35	B	X-RAY DIFFRACTION	Local ncs	0.10032	0.0501
18	36	I	X-RAY DIFFRACTION	Local ncs	0.10032	0.0501
19	37	B	X-RAY DIFFRACTION	Local ncs	0.12032	0.05009
19	38	J	X-RAY DIFFRACTION	Local ncs	0.12032	0.05009
20	39	B	X-RAY DIFFRACTION	Local ncs	0.11725	0.05009
20	40	K	X-RAY DIFFRACTION	Local ncs	0.11725	0.05009
21	41	B	X-RAY DIFFRACTION	Local ncs	0.12118	0.05009
21	42	L	X-RAY DIFFRACTION	Local ncs	0.12118	0.05009
22	43	C	X-RAY DIFFRACTION	Local ncs	0.10548	0.05009
22	44	D	X-RAY DIFFRACTION	Local ncs	0.10548	0.05009
23	45	C	X-RAY DIFFRACTION	Local ncs	0.11705	0.05009
23	46	E	X-RAY DIFFRACTION	Local ncs	0.11705	0.05009
24	47	C	X-RAY DIFFRACTION	Local ncs	0.11456	0.05009
24	48	F	X-RAY DIFFRACTION	Local ncs	0.11456	0.05009
25	49	C	X-RAY DIFFRACTION	Local ncs	0.1129	0.05009
25	50	G	X-RAY DIFFRACTION	Local ncs	0.1129	0.05009
26	51	C	X-RAY DIFFRACTION	Local ncs	0.10681	0.05009
26	52	H	X-RAY DIFFRACTION	Local ncs	0.10681	0.05009
27	53	C	X-RAY DIFFRACTION	Local ncs	0.10033	0.05009
27	54	I	X-RAY DIFFRACTION	Local ncs	0.10033	0.05009
28	55	C	X-RAY DIFFRACTION	Local ncs	0.11889	0.05009
28	56	J	X-RAY DIFFRACTION	Local ncs	0.11889	0.05009
29	57	C	X-RAY DIFFRACTION	Local ncs	0.11236	0.05009
29	58	K	X-RAY DIFFRACTION	Local ncs	0.11236	0.05009
30	59	C	X-RAY DIFFRACTION	Local ncs	0.11333	0.05009
30	60	L	X-RAY DIFFRACTION	Local ncs	0.11333	0.05009
31	61	D	X-RAY DIFFRACTION	Local ncs	0.11745	0.05009
31	62	E	X-RAY DIFFRACTION	Local ncs	0.11745	0.05009
32	63	D	X-RAY DIFFRACTION	Local ncs	0.12028	0.05009
32	64	F	X-RAY DIFFRACTION	Local ncs	0.12028	0.05009
33	65	D	X-RAY DIFFRACTION	Local ncs	0.1129	0.05009
33	66	G	X-RAY DIFFRACTION	Local ncs	0.1129	0.05009
34	67	D	X-RAY DIFFRACTION	Local ncs	0.10791	0.05009
34	68	H	X-RAY DIFFRACTION	Local ncs	0.10791	0.05009
35	69	D	X-RAY DIFFRACTION	Local ncs	0.10047	0.05009
35	70	I	X-RAY DIFFRACTION	Local ncs	0.10047	0.05009
36	71	D	X-RAY DIFFRACTION	Local ncs	0.11807	0.05009
36	72	J	X-RAY DIFFRACTION	Local ncs	0.11807	0.05009
37	73	D	X-RAY DIFFRACTION	Local ncs	0.10974	0.05009
37	74	K	X-RAY DIFFRACTION	Local ncs	0.10974	0.05009
38	75	D	X-RAY DIFFRACTION	Local ncs	0.1183	0.05009
38	76	L	X-RAY DIFFRACTION	Local ncs	0.1183	0.05009
39	77	E	X-RAY DIFFRACTION	Local ncs	0.11909	0.05009
39	78	F	X-RAY DIFFRACTION	Local ncs	0.11909	0.05009
40	79	E	X-RAY DIFFRACTION	Local ncs	0.11706	0.05009
40	80	G	X-RAY DIFFRACTION	Local ncs	0.11706	0.05009
41	81	E	X-RAY DIFFRACTION	Local ncs	0.11329	0.05009
41	82	H	X-RAY DIFFRACTION	Local ncs	0.11329	0.05009
42	83	E	X-RAY DIFFRACTION	Local ncs	0.10395	0.05009
42	84	I	X-RAY DIFFRACTION	Local ncs	0.10395	0.05009
43	85	E	X-RAY DIFFRACTION	Local ncs	0.11621	0.05009
43	86	J	X-RAY DIFFRACTION	Local ncs	0.11621	0.05009
44	87	E	X-RAY DIFFRACTION	Local ncs	0.118	0.05009
44	88	K	X-RAY DIFFRACTION	Local ncs	0.118	0.05009
45	89	E	X-RAY DIFFRACTION	Local ncs	0.11925	0.05009
45	90	L	X-RAY DIFFRACTION	Local ncs	0.11925	0.05009
46	91	F	X-RAY DIFFRACTION	Local ncs	0.11157	0.05009
46	92	G	X-RAY DIFFRACTION	Local ncs	0.11157	0.05009
47	93	F	X-RAY DIFFRACTION	Local ncs	0.11194	0.05009
47	94	H	X-RAY DIFFRACTION	Local ncs	0.11194	0.05009
48	95	F	X-RAY DIFFRACTION	Local ncs	0.09968	0.05009
48	96	I	X-RAY DIFFRACTION	Local ncs	0.09968	0.05009
49	97	F	X-RAY DIFFRACTION	Local ncs	0.10803	0.05009
49	98	J	X-RAY DIFFRACTION	Local ncs	0.10803	0.05009
50	99	F	X-RAY DIFFRACTION	Local ncs	0.11338	0.05009
50	100	K	X-RAY DIFFRACTION	Local ncs	0.11338	0.05009
51	101	F	X-RAY DIFFRACTION	Local ncs	0.11786	0.05009
51	102	L	X-RAY DIFFRACTION	Local ncs	0.11786	0.05009
52	103	G	X-RAY DIFFRACTION	Local ncs	0.11522	0.05009
52	104	H	X-RAY DIFFRACTION	Local ncs	0.11522	0.05009
53	105	G	X-RAY DIFFRACTION	Local ncs	0.1061	0.05009
53	106	I	X-RAY DIFFRACTION	Local ncs	0.1061	0.05009
54	107	G	X-RAY DIFFRACTION	Local ncs	0.11913	0.05009
54	108	J	X-RAY DIFFRACTION	Local ncs	0.11913	0.05009
55	109	G	X-RAY DIFFRACTION	Local ncs	0.11143	0.05009
55	110	K	X-RAY DIFFRACTION	Local ncs	0.11143	0.05009
56	111	G	X-RAY DIFFRACTION	Local ncs	0.11921	0.05009
56	112	L	X-RAY DIFFRACTION	Local ncs	0.11921	0.05009
57	113	H	X-RAY DIFFRACTION	Local ncs	0.107	0.05009
57	114	I	X-RAY DIFFRACTION	Local ncs	0.107	0.05009
58	115	H	X-RAY DIFFRACTION	Local ncs	0.1133	0.05009
58	116	J	X-RAY DIFFRACTION	Local ncs	0.1133	0.05009
59	117	H	X-RAY DIFFRACTION	Local ncs	0.12364	0.05009
59	118	K	X-RAY DIFFRACTION	Local ncs	0.12364	0.05009
60	119	H	X-RAY DIFFRACTION	Local ncs	0.1203	0.05009
60	120	L	X-RAY DIFFRACTION	Local ncs	0.1203	0.05009
61	121	I	X-RAY DIFFRACTION	Local ncs	0.10321	0.05009
61	122	J	X-RAY DIFFRACTION	Local ncs	0.10321	0.05009
62	123	I	X-RAY DIFFRACTION	Local ncs	0.10489	0.05009
62	124	K	X-RAY DIFFRACTION	Local ncs	0.10489	0.05009
63	125	I	X-RAY DIFFRACTION	Local ncs	0.10936	0.05009
63	126	L	X-RAY DIFFRACTION	Local ncs	0.10936	0.05009
64	127	J	X-RAY DIFFRACTION	Local ncs	0.11244	0.05009
64	128	K	X-RAY DIFFRACTION	Local ncs	0.11244	0.05009
65	129	J	X-RAY DIFFRACTION	Local ncs	0.1145	0.05009
65	130	L	X-RAY DIFFRACTION	Local ncs	0.1145	0.05009
66	131	K	X-RAY DIFFRACTION	Local ncs	0.12076	0.05009
66	132	L	X-RAY DIFFRACTION	Local ncs	0.12076	0.05009

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
3.4-3.488	0.32	259	0.282	5174	X-RAY DIFFRACTION	100
3.488-3.584	0.325	247	0.263	5007	X-RAY DIFFRACTION	100
3.584-3.688	0.302	268	0.247	4840	X-RAY DIFFRACTION	100
3.688-3.801	0.244	256	0.226	4740	X-RAY DIFFRACTION	100
3.801-3.926	0.266	261	0.209	4535	X-RAY DIFFRACTION	100
3.926-4.063	0.286	220	0.201	4456	X-RAY DIFFRACTION	100
4.063-4.217	0.234	240	0.195	4291	X-RAY DIFFRACTION	100
4.217-4.389	0.227	232	0.177	4123	X-RAY DIFFRACTION	100
4.389-4.583	0.226	233	0.182	3941	X-RAY DIFFRACTION	100
4.583-4.807	0.227	207	0.176	3814	X-RAY DIFFRACTION	99.9751
4.807-5.067	0.225	178	0.183	3630	X-RAY DIFFRACTION	100
5.067-5.373	0.292	172	0.216	3429	X-RAY DIFFRACTION	100
5.373-5.744	0.331	193	0.236	3218	X-RAY DIFFRACTION	100
5.744-6.203	0.287	161	0.232	3023	X-RAY DIFFRACTION	99.9686
6.203-6.794	0.279	143	0.207	2791	X-RAY DIFFRACTION	100
6.794-7.593	0.319	155	0.219	2534	X-RAY DIFFRACTION	100
7.593-8.764	0.25	141	0.199	2243	X-RAY DIFFRACTION	100
8.764-10.722	0.216	101	0.196	1934	X-RAY DIFFRACTION	100
10.722-15.117	0.237	95	0.214	1499	X-RAY DIFFRACTION	100
15.117-48.953	0.364	45	0.382	871	X-RAY DIFFRACTION	96.2185