PDB-9yya: Macrophage Migration Inhibitory Factor 1 from Necator Americanus

Basic information

• Entry: Database: PDB / ID: 9yya
• Title: Macrophage Migration Inhibitory Factor 1 from Necator Americanus
• Components: Macrophage migration inhibitory factor
• Keywords: CYTOKINE / orthologue / helminth / parasite
• Function / homology: phenylpyruvate tautomerase activity / Macrophage migration inhibitory factor / Macrophage migration inhibitory factor (MIF) / Tautomerase/MIF superfamily / cytokine activity / extracellular space / Macrophage migration inhibitory factor
• Biological species: Necator americanus (New World hookworm)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.098 Å
• Authors: Orkwis, J.A. / Lolis, E.J. / Manjula, R.

Funding support

1items

Organization	Grant number	Country
Not funded

• Citation: Journal: To Be Published; Title: Helminth proteins recapitulate key structural motifs of MIF to facilitate immunomodulation of host receptors; Authors: Orkwis, J.A. / Manjula, R. / Lolis, E.J.

History

Deposition	Oct 28, 2025	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 12, 2025	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: Macrophage migration inhibitory factor

B: Macrophage migration inhibitory factor

C: Macrophage migration inhibitory factor

D: Macrophage migration inhibitory factor

E: Macrophage migration inhibitory factor

F: Macrophage migration inhibitory factor

G: Macrophage migration inhibitory factor

H: Macrophage migration inhibitory factor

I: Macrophage migration inhibitory factor

J: Macrophage migration inhibitory factor

K: Macrophage migration inhibitory factor

L: Macrophage migration inhibitory factor

Summary:

• 155 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	155,496	12
Polymers	155,496	12
Non-polymers	0	0
Water	4,143	230

1

A: Macrophage migration inhibitory factor

B: Macrophage migration inhibitory factor

C: Macrophage migration inhibitory factor

Summary:

• defined by author&software
• Evidence: gel filtration
• 38.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,874	3
Polymers	38,874	3
Non-polymers	0	0
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	-30 kcal/mol
Surface area	13650 Å2
Method	PISA

2

D: Macrophage migration inhibitory factor

E: Macrophage migration inhibitory factor

F: Macrophage migration inhibitory factor

Summary:

• defined by author&software
• 38.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,874	3
Polymers	38,874	3
Non-polymers	0	0
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	-31 kcal/mol
Surface area	13540 Å2
Method	PISA

3

G: Macrophage migration inhibitory factor

H: Macrophage migration inhibitory factor

I: Macrophage migration inhibitory factor

Summary:

• defined by author&software
• 38.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,874	3
Polymers	38,874	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7290 Å2
ΔGint	-31 kcal/mol
Surface area	13420 Å2
Method	PISA

4

J: Macrophage migration inhibitory factor

K: Macrophage migration inhibitory factor

L: Macrophage migration inhibitory factor

Summary:

• defined by author&software
• 38.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,874	3
Polymers	38,874	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7280 Å2
ΔGint	-31 kcal/mol
Surface area	13210 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	124.632, 126.213, 155.766
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	A
3	2	A
4	2	A
5	3	A
6	3	A
7	4	A
8	4	A
9	5	A
10	5	A
11	6	A
12	6	A
13	7	A
14	7	A
15	8	A
16	8	A
17	9	A
18	9	A
19	10	A
20	10	A
21	11	A
22	11	A
23	12	A
24	12	A
25	13	A
26	13	A
27	14	A
28	14	A
29	15	A
30	15	A
31	16	A
32	16	A
33	17	A
34	17	A
35	18	A
36	18	A
37	19	A
38	19	A
39	20	A
40	20	A
41	21	A
42	21	A
43	22	A
44	22	A
45	23	A
46	23	A
47	24	A
48	24	A
49	25	A
50	25	A
51	26	A
52	26	A
53	27	A
54	27	A
55	28	A
56	28	A
57	29	A
58	29	A
59	30	A
60	30	A
61	31	A
62	31	A
63	32	A
64	32	A
65	33	A
66	33	A
67	34	A
68	34	A
69	35	A
70	35	A
71	36	A
72	36	A
73	37	A
74	37	A
75	38	A
76	38	A
77	39	A
78	39	A
79	40	A
80	40	A
81	41	A
82	41	A
83	42	A
84	42	A
85	43	A
86	43	A
87	44	A
88	44	A
89	45	A
90	45	A
91	46	A
92	46	A
93	47	A
94	47	A
95	48	A
96	48	A
97	49	A
98	49	A
99	50	A
100	50	A
101	51	A
102	51	A
103	52	A
104	52	A
105	53	A
106	53	A
107	54	A
108	54	A
109	55	A
110	55	A
111	56	A
112	56	A
113	57	A
114	57	A
115	58	A
116	58	A
117	59	A
118	59	A
119	60	A
120	60	A
121	61	A
122	61	A
123	62	A
124	62	A
125	63	A
126	63	A
127	64	A
128	64	A
129	65	A
130	65	A
131	66	A
132	66	A

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Auth asym-ID	Auth seq-ID
1	1	1	A	2 - 117
2	1	1	A	2 - 117
3	2	2	A	2 - 117
4	2	2	A	2 - 117
5	3	3	A	2 - 116
6	3	3	A	2 - 116
7	4	4	A	2 - 117
8	4	4	A	2 - 117
9	5	5	A	2 - 117
10	5	5	A	2 - 117
11	6	6	A	2 - 118
12	6	6	A	2 - 118
13	7	7	A	2 - 118
14	7	7	A	2 - 118
15	8	8	A	2 - 117
16	8	8	A	2 - 117
17	9	9	A	2 - 118
18	9	9	A	2 - 118
19	10	10	A	2 - 116
20	10	10	A	2 - 116
21	11	11	A	2 - 118
22	11	11	A	2 - 118
23	12	12	A	2 - 119
24	12	12	A	2 - 119
25	13	13	A	2 - 116
26	13	13	A	2 - 116
27	14	14	A	2 - 119
28	14	14	A	2 - 119
29	15	15	A	2 - 119
30	15	15	A	2 - 119
31	16	16	A	2 - 117
32	16	16	A	2 - 117
33	17	17	A	2 - 117
34	17	17	A	2 - 117
35	18	18	A	2 - 119
36	18	18	A	2 - 119
37	19	19	A	2 - 117
38	19	19	A	2 - 117
39	20	20	A	2 - 116
40	20	20	A	2 - 116
41	21	21	A	2 - 117
42	21	21	A	2 - 117
43	22	22	A	2 - 116
44	22	22	A	2 - 116
45	23	23	A	2 - 119
46	23	23	A	2 - 119
47	24	24	A	2 - 119
48	24	24	A	2 - 119
49	25	25	A	2 - 117
50	25	25	A	2 - 117
51	26	26	A	2 - 117
52	26	26	A	2 - 117
53	27	27	A	2 - 119
54	27	27	A	2 - 119
55	28	28	A	2 - 117
56	28	28	A	2 - 117
57	29	29	A	2 - 116
58	29	29	A	2 - 116
59	30	30	A	2 - 117
60	30	30	A	2 - 117
61	31	31	A	2 - 116
62	31	31	A	2 - 116
63	32	32	A	2 - 116
64	32	32	A	2 - 116
65	33	33	A	2 - 116
66	33	33	A	2 - 116
67	34	34	A	2 - 116
68	34	34	A	2 - 116
69	35	35	A	2 - 116
70	35	35	A	2 - 116
71	36	36	A	2 - 116
72	36	36	A	2 - 116
73	37	37	A	2 - 117
74	37	37	A	2 - 117
75	38	38	A	2 - 116
76	38	38	A	2 - 116
77	39	39	A	2 - 119
78	39	39	A	2 - 119
79	40	40	A	2 - 117
80	40	40	A	2 - 117
81	41	41	A	2 - 117
82	41	41	A	2 - 117
83	42	42	A	2 - 119
84	42	42	A	2 - 119
85	43	43	A	2 - 117
86	43	43	A	2 - 117
87	44	44	A	2 - 116
88	44	44	A	2 - 116
89	45	45	A	2 - 117
90	45	45	A	2 - 117
91	46	46	A	2 - 117
92	46	46	A	2 - 117
93	47	47	A	2 - 117
94	47	47	A	2 - 117
95	48	48	A	2 - 119
96	48	48	A	2 - 119
97	49	49	A	2 - 117
98	49	49	A	2 - 117
99	50	50	A	2 - 116
100	50	50	A	2 - 116
101	51	51	A	2 - 117
102	51	51	A	2 - 117
103	52	52	A	2 - 118
104	52	52	A	2 - 118
105	53	53	A	2 - 117
106	53	53	A	2 - 117
107	54	54	A	2 - 118
108	54	54	A	2 - 118
109	55	55	A	2 - 116
110	55	55	A	2 - 116
111	56	56	A	2 - 118
112	56	56	A	2 - 118
113	57	57	A	2 - 117
114	57	57	A	2 - 117
115	58	58	A	2 - 118
116	58	58	A	2 - 118
117	59	59	A	2 - 116
118	59	59	A	2 - 116
119	60	60	A	2 - 118
120	60	60	A	2 - 118
121	61	61	A	2 - 117
122	61	61	A	2 - 117
123	62	62	A	2 - 116
124	62	62	A	2 - 116
125	63	63	A	2 - 117
126	63	63	A	2 - 117
127	64	64	A	2 - 116
128	64	64	A	2 - 116
129	65	65	A	2 - 118
130	65	65	A	2 - 118
131	66	66	A	2 - 116
132	66	66	A	2 - 116

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
Macrophage migration inhibitory factor

Details:

Mass: 12957.979 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Details: Helminth
Source: (gene. exp.) Necator americanus (New World hookworm)
Gene: Necator_chrV.g17532, NECAME_06445, RB195_012742 / Plasmid: pRSET_A / Details (production host): GeneArt
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
Strain (production host): BL21(DE3) / Variant (production host): Gold / References: UniProt: W2TWH5

#2: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 230 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.94 ų/Da / Density % sol: 68.84 %
• Crystal grow: Temperature: 298.15 K / Method: vapor diffusion, hanging drop / Details: 60 %v/v Tacsimate (Precipitant) / Temp details: Ambient

Data collection

• Diffraction: Mean temperature: 100 K / Ambient temp details: Cryogenic / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-1 / Wavelength: 0.920105 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: May 25, 2023
• Radiation: Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.920105 Å / Relative weight: 1
• Reflection: Resolution: 2.098→98.255 Å / Num. obs: 143699 / % possible obs: 99.9 % / Redundancy: 5.7 % / CC_1/2: 0.995 / R_merge(I) obs: 0.146 / R_rim(I) all: 0.161 / Net I/σ(I): 7.4
• Reflection shell: Resolution: 2.098→2.134 Å / Redundancy: 5.7 % / R_merge(I) obs: 2.078 / Mean I/σ(I) obs: 1 / Num. unique obs: 7143 / CC_1/2: 0.345 / R_rim(I) all: 2.29 / % possible all: 100

Processing

Software

Name	Version	Classification
REFMAC	5.8.0419	refinement
autoPROC	1.0.5	data processing
XDS	Jan 10, 2022	data reduction
Aimless	0.7.7	data scaling
PHASER	2.0.8	phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.098→98.255 Å / Cor.coef. F_o:F_c: 0.933 / Cor.coef. F_o:F_c free: 0.936 / SU B: 11.912 / SU ML: 0.132 / Cross valid method: FREE R-VALUE / ESU R: 0.232 / ESU R Free: 0.146
Details: Hydrogens have been added in their riding positions

	Rfactor	Num. reflection	% reflection
Rfree	0.2397	7180	5.009 %
Rwork	0.1976	136166	-
all	0.2	-	-
obs	-	143346	99.695 %

• 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: 43.583 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	1.013 Å2	0 Å2	-0 Å2
2-	-	-1.54 Å2	0 Å2
3-	-	-	0.527 Å2

Refinement step

Cycle: LAST / Resolution: 2.098→98.255 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10838	0	0	230	11068

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.012	10994
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	11085
X-RAY DIFFRACTION	r_angle_refined_deg	1.686	1.654	14920
X-RAY DIFFRACTION	r_angle_other_deg	0.517	1.569	25548
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.963	5	1395
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	7.724	5	72
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.5	10	2007
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	16.714	10	444
X-RAY DIFFRACTION	r_chiral_restr	0.07	0.2	1842
X-RAY DIFFRACTION	r_chiral_restr_other	0.032	0.2	12
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	12605
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2223
X-RAY DIFFRACTION	r_nbd_refined	0.208	0.2	1987
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.202	0.2	9723
X-RAY DIFFRACTION	r_nbtor_refined	0.161	0.2	5562
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.084	0.2	6167
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.142	0.2	241
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.174	0.2	21
X-RAY DIFFRACTION	r_nbd_other	0.221	0.2	92
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.127	0.2	16
X-RAY DIFFRACTION	r_mcbond_it	8.317	2.873	5616
X-RAY DIFFRACTION	r_mcbond_other	8.312	2.873	5616
X-RAY DIFFRACTION	r_mcangle_it	11.271	5.155	6999
X-RAY DIFFRACTION	r_mcangle_other	11.271	5.155	7000
X-RAY DIFFRACTION	r_scbond_it	10.314	3.228	5378
X-RAY DIFFRACTION	r_scbond_other	10.313	3.229	5379
X-RAY DIFFRACTION	r_scangle_it	14.362	5.786	7921
X-RAY DIFFRACTION	r_scangle_other	14.361	5.786	7922
X-RAY DIFFRACTION	r_lrange_it	17.615	36.077	43341
X-RAY DIFFRACTION	r_lrange_other	17.543	36.008	43262
X-RAY DIFFRACTION	r_rigid_bond_restr	5.304	3	22079
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.066	0.05	3465
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.077	0.05	3441
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.064	0.05	3471
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.08	0.05	3417
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.081	0.05	3463
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.08	0.05	3516
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.078	0.05	3512
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.08	0.05	3439
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.07	0.05	3527
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.071	0.05	3426
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.082	0.05	3476
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.056	0.05	3566
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.074	0.05	3426
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.052	0.05	3566
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.075	0.05	3530
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.061	0.05	3474
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.063	0.05	3485
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.053	0.05	3559
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.053	0.05	3501
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.064	0.05	3449
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.051	0.05	3503
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.086	0.05	3404
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.051	0.05	3562
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.063	0.05	3550
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.066	0.05	3481
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.074	0.05	3464
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.034	0.05	3580
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.062	0.05	3490
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.066	0.05	3438
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.041	0.05	3528
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.087	0.05	3383
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.088	0.05	3429
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.083	0.05	3440
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.065	0.05	3480
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.084	0.05	3403
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.075	0.05	3462
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.076	0.05	3439
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.086	0.05	3415
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.062	0.05	3535
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.066	0.05	3464
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.08	0.05	3440
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.05	0.05	3560
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.066	0.05	3475
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.071	0.05	3423
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.051	0.05	3502
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.066	0.05	3502
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.075	0.05	3481
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.064	0.05	3541
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.063	0.05	3509
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.074	0.05	3438
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.054	0.05	3510
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.071	0.05	3529
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.063	0.05	3468
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.054	0.05	3561
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.071	0.05	3444
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.063	0.05	3518
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.074	0.05	3453
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.066	0.05	3531
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.069	0.05	3451
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.078	0.05	3498
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.058	0.05	3486
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.065	0.05	3439
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.04	0.05	3525
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.064	0.05	3456
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.06	0.05	3531
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.068	0.05	3443

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	0.06595	0.0501
1	2	A	X-RAY DIFFRACTION	Local ncs	0.06595	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.07715	0.05009
2	4	A	X-RAY DIFFRACTION	Local ncs	0.07715	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.06412	0.0501
3	6	A	X-RAY DIFFRACTION	Local ncs	0.06412	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.08028	0.05009
4	8	A	X-RAY DIFFRACTION	Local ncs	0.08028	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.08131	0.0501
5	10	A	X-RAY DIFFRACTION	Local ncs	0.08131	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.08014	0.0501
6	12	A	X-RAY DIFFRACTION	Local ncs	0.08014	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.07769	0.0501
7	14	A	X-RAY DIFFRACTION	Local ncs	0.07769	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.07953	0.05009
8	16	A	X-RAY DIFFRACTION	Local ncs	0.07953	0.05009
9	17	A	X-RAY DIFFRACTION	Local ncs	0.07046	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.07046	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.07071	0.05009
10	20	A	X-RAY DIFFRACTION	Local ncs	0.07071	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.08166	0.0501
11	22	A	X-RAY DIFFRACTION	Local ncs	0.08166	0.0501
12	23	A	X-RAY DIFFRACTION	Local ncs	0.05616	0.0501
12	24	A	X-RAY DIFFRACTION	Local ncs	0.05616	0.0501
13	25	A	X-RAY DIFFRACTION	Local ncs	0.07404	0.05009
13	26	A	X-RAY DIFFRACTION	Local ncs	0.07404	0.05009
14	27	A	X-RAY DIFFRACTION	Local ncs	0.05153	0.0501
14	28	A	X-RAY DIFFRACTION	Local ncs	0.05153	0.0501
15	29	A	X-RAY DIFFRACTION	Local ncs	0.07477	0.0501
15	30	A	X-RAY DIFFRACTION	Local ncs	0.07477	0.0501
16	31	A	X-RAY DIFFRACTION	Local ncs	0.0607	0.0501
16	32	A	X-RAY DIFFRACTION	Local ncs	0.0607	0.0501
17	33	A	X-RAY DIFFRACTION	Local ncs	0.06274	0.0501
17	34	A	X-RAY DIFFRACTION	Local ncs	0.06274	0.0501
18	35	A	X-RAY DIFFRACTION	Local ncs	0.05314	0.0501
18	36	A	X-RAY DIFFRACTION	Local ncs	0.05314	0.0501
19	37	A	X-RAY DIFFRACTION	Local ncs	0.05293	0.0501
19	38	A	X-RAY DIFFRACTION	Local ncs	0.05293	0.0501
20	39	A	X-RAY DIFFRACTION	Local ncs	0.06434	0.0501
20	40	A	X-RAY DIFFRACTION	Local ncs	0.06434	0.0501
21	41	A	X-RAY DIFFRACTION	Local ncs	0.05114	0.0501
21	42	A	X-RAY DIFFRACTION	Local ncs	0.05114	0.0501
22	43	A	X-RAY DIFFRACTION	Local ncs	0.08568	0.05009
22	44	A	X-RAY DIFFRACTION	Local ncs	0.08568	0.05009
23	45	A	X-RAY DIFFRACTION	Local ncs	0.05148	0.0501
23	46	A	X-RAY DIFFRACTION	Local ncs	0.05148	0.0501
24	47	A	X-RAY DIFFRACTION	Local ncs	0.06317	0.0501
24	48	A	X-RAY DIFFRACTION	Local ncs	0.06317	0.0501
25	49	A	X-RAY DIFFRACTION	Local ncs	0.0661	0.0501
25	50	A	X-RAY DIFFRACTION	Local ncs	0.0661	0.0501
26	51	A	X-RAY DIFFRACTION	Local ncs	0.07405	0.05009
26	52	A	X-RAY DIFFRACTION	Local ncs	0.07405	0.05009
27	53	A	X-RAY DIFFRACTION	Local ncs	0.03404	0.0501
27	54	A	X-RAY DIFFRACTION	Local ncs	0.03404	0.0501
28	55	A	X-RAY DIFFRACTION	Local ncs	0.06206	0.0501
28	56	A	X-RAY DIFFRACTION	Local ncs	0.06206	0.0501
29	57	A	X-RAY DIFFRACTION	Local ncs	0.06589	0.0501
29	58	A	X-RAY DIFFRACTION	Local ncs	0.06589	0.0501
30	59	A	X-RAY DIFFRACTION	Local ncs	0.04109	0.0501
30	60	A	X-RAY DIFFRACTION	Local ncs	0.04109	0.0501
31	61	A	X-RAY DIFFRACTION	Local ncs	0.08679	0.05009
31	62	A	X-RAY DIFFRACTION	Local ncs	0.08679	0.05009
32	63	A	X-RAY DIFFRACTION	Local ncs	0.08801	0.0501
32	64	A	X-RAY DIFFRACTION	Local ncs	0.08801	0.0501
33	65	A	X-RAY DIFFRACTION	Local ncs	0.08279	0.0501
33	66	A	X-RAY DIFFRACTION	Local ncs	0.08279	0.0501
34	67	A	X-RAY DIFFRACTION	Local ncs	0.06527	0.0501
34	68	A	X-RAY DIFFRACTION	Local ncs	0.06527	0.0501
35	69	A	X-RAY DIFFRACTION	Local ncs	0.0843	0.05009
35	70	A	X-RAY DIFFRACTION	Local ncs	0.0843	0.05009
36	71	A	X-RAY DIFFRACTION	Local ncs	0.07541	0.0501
36	72	A	X-RAY DIFFRACTION	Local ncs	0.07541	0.0501
37	73	A	X-RAY DIFFRACTION	Local ncs	0.07602	0.05009
37	74	A	X-RAY DIFFRACTION	Local ncs	0.07602	0.05009
38	75	A	X-RAY DIFFRACTION	Local ncs	0.08554	0.05009
38	76	A	X-RAY DIFFRACTION	Local ncs	0.08554	0.05009
39	77	A	X-RAY DIFFRACTION	Local ncs	0.06245	0.0501
39	78	A	X-RAY DIFFRACTION	Local ncs	0.06245	0.0501
40	79	A	X-RAY DIFFRACTION	Local ncs	0.06551	0.0501
40	80	A	X-RAY DIFFRACTION	Local ncs	0.06551	0.0501
41	81	A	X-RAY DIFFRACTION	Local ncs	0.07952	0.05009
41	82	A	X-RAY DIFFRACTION	Local ncs	0.07952	0.05009
42	83	A	X-RAY DIFFRACTION	Local ncs	0.05024	0.0501
42	84	A	X-RAY DIFFRACTION	Local ncs	0.05024	0.0501
43	85	A	X-RAY DIFFRACTION	Local ncs	0.06559	0.0501
43	86	A	X-RAY DIFFRACTION	Local ncs	0.06559	0.0501
44	87	A	X-RAY DIFFRACTION	Local ncs	0.0709	0.05009
44	88	A	X-RAY DIFFRACTION	Local ncs	0.0709	0.05009
45	89	A	X-RAY DIFFRACTION	Local ncs	0.05057	0.0501
45	90	A	X-RAY DIFFRACTION	Local ncs	0.05057	0.0501
46	91	A	X-RAY DIFFRACTION	Local ncs	0.06554	0.0501
46	92	A	X-RAY DIFFRACTION	Local ncs	0.06554	0.0501
47	93	A	X-RAY DIFFRACTION	Local ncs	0.07534	0.0501
47	94	A	X-RAY DIFFRACTION	Local ncs	0.07534	0.0501
48	95	A	X-RAY DIFFRACTION	Local ncs	0.06401	0.0501
48	96	A	X-RAY DIFFRACTION	Local ncs	0.06401	0.0501
49	97	A	X-RAY DIFFRACTION	Local ncs	0.06338	0.0501
49	98	A	X-RAY DIFFRACTION	Local ncs	0.06338	0.0501
50	99	A	X-RAY DIFFRACTION	Local ncs	0.07367	0.0501
50	100	A	X-RAY DIFFRACTION	Local ncs	0.07367	0.0501
51	101	A	X-RAY DIFFRACTION	Local ncs	0.05395	0.0501
51	102	A	X-RAY DIFFRACTION	Local ncs	0.05395	0.0501
52	103	A	X-RAY DIFFRACTION	Local ncs	0.07094	0.0501
52	104	A	X-RAY DIFFRACTION	Local ncs	0.07094	0.0501
53	105	A	X-RAY DIFFRACTION	Local ncs	0.06308	0.05009
53	106	A	X-RAY DIFFRACTION	Local ncs	0.06308	0.05009
54	107	A	X-RAY DIFFRACTION	Local ncs	0.05394	0.0501
54	108	A	X-RAY DIFFRACTION	Local ncs	0.05394	0.0501
55	109	A	X-RAY DIFFRACTION	Local ncs	0.07098	0.0501
55	110	A	X-RAY DIFFRACTION	Local ncs	0.07098	0.0501
56	111	A	X-RAY DIFFRACTION	Local ncs	0.06341	0.0501
56	112	A	X-RAY DIFFRACTION	Local ncs	0.06341	0.0501
57	113	A	X-RAY DIFFRACTION	Local ncs	0.07359	0.05009
57	114	A	X-RAY DIFFRACTION	Local ncs	0.07359	0.05009
58	115	A	X-RAY DIFFRACTION	Local ncs	0.06624	0.0501
58	116	A	X-RAY DIFFRACTION	Local ncs	0.06624	0.0501
59	117	A	X-RAY DIFFRACTION	Local ncs	0.06859	0.0501
59	118	A	X-RAY DIFFRACTION	Local ncs	0.06859	0.0501
60	119	A	X-RAY DIFFRACTION	Local ncs	0.07806	0.0501
60	120	A	X-RAY DIFFRACTION	Local ncs	0.07806	0.0501
61	121	A	X-RAY DIFFRACTION	Local ncs	0.05767	0.0501
61	122	A	X-RAY DIFFRACTION	Local ncs	0.05767	0.0501
62	123	A	X-RAY DIFFRACTION	Local ncs	0.06531	0.05009
62	124	A	X-RAY DIFFRACTION	Local ncs	0.06531	0.05009
63	125	A	X-RAY DIFFRACTION	Local ncs	0.03967	0.0501
63	126	A	X-RAY DIFFRACTION	Local ncs	0.03967	0.0501
64	127	A	X-RAY DIFFRACTION	Local ncs	0.06442	0.0501
64	128	A	X-RAY DIFFRACTION	Local ncs	0.06442	0.0501
65	129	A	X-RAY DIFFRACTION	Local ncs	0.0604	0.0501
65	130	A	X-RAY DIFFRACTION	Local ncs	0.0604	0.0501
66	131	A	X-RAY DIFFRACTION	Local ncs	0.06797	0.0501
66	132	A	X-RAY DIFFRACTION	Local ncs	0.06797	0.0501

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
2.098-2.152	0.325	513	0.3	9853	0.301	10528	0.918	0.933	98.4612	0.301
2.152-2.211	0.312	500	0.266	9633	0.268	10270	0.927	0.951	98.666	0.265
2.211-2.276	0.292	463	0.253	9463	0.255	9980	0.941	0.956	99.4589	0.25
2.276-2.346	0.293	504	0.231	9217	0.235	9722	0.946	0.964	99.9897	0.227
2.346-2.422	0.275	470	0.229	8930	0.231	9401	0.948	0.966	99.9894	0.221
2.422-2.507	0.264	418	0.211	8686	0.214	9105	0.953	0.972	99.989	0.2
2.507-2.602	0.25	504	0.192	8328	0.196	8832	0.962	0.978	100	0.178
2.602-2.708	0.24	412	0.185	8047	0.188	8460	0.963	0.98	99.9882	0.169
2.708-2.828	0.263	418	0.188	7720	0.192	8140	0.957	0.979	99.9754	0.171
2.828-2.966	0.231	387	0.175	7395	0.178	7782	0.965	0.981	100	0.159
2.966-3.127	0.244	391	0.161	7024	0.165	7419	0.964	0.984	99.9461	0.15
3.127-3.316	0.223	374	0.164	6662	0.167	7046	0.967	0.983	99.8581	0.16
3.316-3.545	0.204	337	0.16	6252	0.162	6601	0.974	0.984	99.8182	0.163
3.545-3.828	0.203	286	0.162	5886	0.164	6185	0.976	0.985	99.7898	0.169
3.828-4.193	0.225	269	0.18	5431	0.183	5711	0.97	0.981	99.8074	0.195
4.193-4.687	0.169	227	0.161	4942	0.161	5174	0.983	0.984	99.9034	0.19
4.687-5.41	0.226	232	0.192	4376	0.193	4617	0.973	0.98	99.8051	0.23
5.41-6.621	0.268	237	0.225	3680	0.228	3917	0.961	0.972	100	0.265
6.621-9.342	0.24	142	0.21	2942	0.212	3085	0.966	0.972	99.9676	0.259
9.342-98.255	0.305	96	0.35	1700	0.348	1811	0.935	0.931	99.1717	0.781

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	1.9367	-0.0225	0.9515	1.2461	-0.3479	1.5379	0.0335	0.111	-0.1871	-0.0687	-0.0277	-0.1749	0.2397	0.0545	-0.0058	0.0479	0.0081	0.0175	0.0866	0.003	0.0558	3.3538	-45.6962	17.8677
2	2.2362	-0.1653	-1.0242	1.2588	0.0348	1.6957	-0.0267	0.0835	0.0988	-0.0096	0.0058	0.0969	-0.1591	-0.0466	0.0209	0.0281	-0.014	-0.0126	0.0578	0.0068	0.0172	-3.9763	-26.7132	21.2639
3	1.0896	1.0842	-0.1015	3.2204	-0.5324	0.4994	0.0318	-0.1638	-0.0008	0.3628	-0.0262	-0.0178	-0.0535	0.0035	-0.0056	0.064	0.0082	-0.0176	0.0772	-0.0076	0.0278	0.1103	-39.0434	37.3481
4	1.1187	-0.6239	0.3734	3.1779	-0.0121	1.3432	0.1483	-0.2174	-0.0968	0.3356	0.0251	-0.0653	0.3893	-0.0663	-0.1734	0.2104	-0.0215	-0.1124	0.0791	-0.0215	0.0982	16.5802	-11.0692	53.7092
5	1.8663	1.5727	-0.1592	2.4028	-0.1241	1.2146	0.0294	0.1882	-0.0375	-0.1586	0.1167	0.0359	0.0293	0.056	-0.1462	0.0617	0.03	-0.043	0.0899	-0.0704	0.0759	20.9501	-4.5597	34.6013
6	0.6274	0.4479	0.1834	1.1354	0.9701	3.2045	0.1103	0.072	-0.194	0.0673	0.1101	-0.4238	0.1978	0.4521	-0.2204	0.1541	0.0947	-0.1043	0.1635	-0.0876	0.2378	36.4202	-9.0472	47.6587
7	1.1594	-0.0464	0.062	2.0124	-0.8985	1.4401	0.0383	-0.1668	0.1576	0.0519	0.0616	-0.1482	-0.2062	0.1783	-0.0999	0.1097	-0.0132	0.0766	0.1931	-0.0502	0.0868	38.1748	-10.2382	3.9645
8	1.0534	0.1499	-0.0197	1.2265	0.7838	2.3103	0.0468	0.0792	0.1968	-0.025	0.0439	0.1767	-0.3034	-0.1816	-0.0907	0.0922	0.0291	0.0708	0.1611	0.0654	0.1113	18.8403	-13.1385	-2.7308
9	3.0868	0.0817	-1.0746	0.3829	0.0227	1.4319	0.069	-0.0112	-0.1427	-0.0048	0.0018	-0.0117	0.1078	-0.0012	-0.0707	0.0369	0.0027	0.0059	0.1362	0.0286	0.0555	30.9245	-29.5462	0.6731
10	1.0971	0.116	0.145	1.3426	-0.6172	3.2581	0.0069	0.0447	0.2483	-0.0042	0.0999	-0.0347	-0.3101	0.0531	-0.1067	0.1026	-0.07	0.0383	0.1777	-0.0186	0.1458	38.1114	40.7965	45.3868
11	1.2543	0.7528	0.3959	3.304	0.8221	1.2689	0.0195	0.0234	-0.1195	0.1874	0.1238	-0.3927	0.0801	0.3674	-0.1433	0.0601	-0.0347	0.0185	0.3275	-0.085	0.1605	49.5026	23.7547	41.4702
12	2.9413	-0.3952	-1.0203	1.3431	0.4229	1.42	-0.0649	0.3136	-0.1793	-0.2642	0.1105	-0.0156	-0.0321	0.0865	-0.0457	0.1279	-0.0804	0.0505	0.2418	-0.0157	0.0619	33.6384	28.7322	29.0513

• Refinement TLS group: Selection: ALL