PDB-9hax: F420-dependent glucose-6-phosphate dehydrogenase

Basic information

• Entry: Database: PDB / ID: 9hax
• Title: F420-dependent glucose-6-phosphate dehydrogenase
• Components: Luciferase family protein
• Keywords: OXIDOREDUCTASE / glucose-6-phosphate dehydrogenase / F420
• Function / homology: F420-dependent glucose-6-phosphate dehydrogenase-related / : / Luciferase-like domain / Luciferase-like monooxygenase / Luciferase-like domain superfamily / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / Luciferase family protein
• Biological species: Thermomicrobium roseum DSM 5159 (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.513 Å
• Authors: Palm, G.J. / Berndt, L. / Lammers, M.

Funding support

1items

Organization	Grant number	Country
Not funded

• Citation: Journal: To Be Published; Title: Discovery of a coenzyme F420-dependent glucose-6-phosphate dehydrogenase from Thermomicrobium roseum; Authors: Last, D. / Hasan, M. / Hemmann, J.T. / Kroeber, T.D.U. / Palm, G.J. / Lammers, M. / Lackner, G.

History

Deposition	Nov 5, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 19, 2025	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: Luciferase family protein

B: Luciferase family protein

C: Luciferase family protein

D: Luciferase family protein

E: Luciferase family protein

F: Luciferase family protein

G: Luciferase family protein

H: Luciferase family protein

I: Luciferase family protein

J: Luciferase family protein

K: Luciferase family protein

L: Luciferase family protein

hetero molecules

Summary:

• 512 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	511,696	66
Polymers	507,660	12
Non-polymers	4,036	54
Water	5,765	320

1

A: Luciferase family protein

B: Luciferase family protein

C: Luciferase family protein

D: Luciferase family protein

E: Luciferase family protein

F: Luciferase family protein

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration, point group 32 (Hermann-Maugin)
• 256 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	255,914	34
Polymers	253,830	6
Non-polymers	2,084	28
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	25220 Å2
ΔGint	-432 kcal/mol
Surface area	68730 Å2
Method	PISA

2

G: Luciferase family protein

H: Luciferase family protein

I: Luciferase family protein

J: Luciferase family protein

K: Luciferase family protein

L: Luciferase family protein

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration, point group 32 (Hermann-Maugin)
• 256 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	255,782	32
Polymers	253,830	6
Non-polymers	1,952	26
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	24960 Å2
ΔGint	-410 kcal/mol
Surface area	68660 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	104.528, 239.408, 108.2
Angle α, β, γ (deg.)	90, 108.588, 90
Int Tables number	4
Space group name H-M	P1211

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:

Auth asym-ID: A / Label asym-ID: A

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth seq-ID	Label seq-ID
1	1	1	SER	SER	GLN	GLN	1 - 336	34 - 369
2	1	1	SER	SER	GLN	GLN	1 - 336	34 - 369
3	2	2	MET	MET	ALA	ALA	-3 - 337	30 - 370
4	2	2	MET	MET	ALA	ALA	-3 - 337	30 - 370
5	3	3	MET	MET	ALA	ALA	-3 - 337	30 - 370
6	3	3	MET	MET	ALA	ALA	-3 - 337	30 - 370
7	4	4	SER	SER	GLN	GLN	1 - 336	34 - 369
8	4	4	SER	SER	GLN	GLN	1 - 336	34 - 369
9	5	5	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
10	5	5	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
11	6	6	MET	MET	ALA	ALA	-3 - 337	30 - 370
12	6	6	MET	MET	ALA	ALA	-3 - 337	30 - 370
13	7	7	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
14	7	7	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
15	8	8	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
16	8	8	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
17	9	9	MET	MET	ALA	ALA	-3 - 337	30 - 370
18	9	9	MET	MET	ALA	ALA	-3 - 337	30 - 370
19	10	10	MET	MET	ALA	ALA	-3 - 337	30 - 370
20	10	10	MET	MET	ALA	ALA	-3 - 337	30 - 370
21	11	11	MET	MET	ALA	ALA	-3 - 337	30 - 370
22	11	11	MET	MET	ALA	ALA	-3 - 337	30 - 370
23	12	12	SER	SER	GLN	GLN	1 - 336	34 - 369
24	12	12	SER	SER	GLN	GLN	1 - 336	34 - 369
25	13	13	SER	SER	GLN	GLN	1 - 336	34 - 369
26	13	13	SER	SER	GLN	GLN	1 - 336	34 - 369
27	14	14	SER	SER	ALA	ALA	1 - 337	34 - 370
28	14	14	SER	SER	ALA	ALA	1 - 337	34 - 370
29	15	15	SER	SER	GLN	GLN	1 - 336	34 - 369
30	15	15	SER	SER	GLN	GLN	1 - 336	34 - 369
31	16	16	SER	SER	GLN	GLN	1 - 336	34 - 369
32	16	16	SER	SER	GLN	GLN	1 - 336	34 - 369
33	17	17	SER	SER	GLN	GLN	1 - 336	34 - 369
34	17	17	SER	SER	GLN	GLN	1 - 336	34 - 369
35	18	18	SER	SER	GLN	GLN	1 - 336	34 - 369
36	18	18	SER	SER	GLN	GLN	1 - 336	34 - 369
37	19	19	SER	SER	GLN	GLN	1 - 336	34 - 369
38	19	19	SER	SER	GLN	GLN	1 - 336	34 - 369
39	20	20	SER	SER	GLN	GLN	1 - 336	34 - 369
40	20	20	SER	SER	GLN	GLN	1 - 336	34 - 369
41	21	21	SER	SER	GLN	GLN	1 - 336	34 - 369
42	21	21	SER	SER	GLN	GLN	1 - 336	34 - 369
43	22	22	MET	MET	ALA	ALA	-3 - 337	30 - 370
44	22	22	MET	MET	ALA	ALA	-3 - 337	30 - 370
45	23	23	SER	SER	GLN	GLN	1 - 336	34 - 369
46	23	23	SER	SER	GLN	GLN	1 - 336	34 - 369
47	24	24	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
48	24	24	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
49	25	25	MET	MET	ALA	ALA	-3 - 337	30 - 370
50	25	25	MET	MET	ALA	ALA	-3 - 337	30 - 370
51	26	26	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
52	26	26	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
53	27	27	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
54	27	27	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
55	28	28	MET	MET	ALA	ALA	-3 - 337	30 - 370
56	28	28	MET	MET	ALA	ALA	-3 - 337	30 - 370
57	29	29	MET	MET	ALA	ALA	-3 - 337	30 - 370
58	29	29	MET	MET	ALA	ALA	-3 - 337	30 - 370
59	30	30	MET	MET	ALA	ALA	-3 - 337	30 - 370
60	30	30	MET	MET	ALA	ALA	-3 - 337	30 - 370
61	31	31	SER	SER	GLN	GLN	1 - 336	34 - 369
62	31	31	SER	SER	GLN	GLN	1 - 336	34 - 369
63	32	32	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
64	32	32	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
65	33	33	MET	MET	ALA	ALA	-3 - 337	30 - 370
66	33	33	MET	MET	ALA	ALA	-3 - 337	30 - 370
67	34	34	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
68	34	34	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
69	35	35	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
70	35	35	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
71	36	36	MET	MET	ALA	ALA	-3 - 337	30 - 370
72	36	36	MET	MET	ALA	ALA	-3 - 337	30 - 370
73	37	37	MET	MET	ALA	ALA	-3 - 337	30 - 370
74	37	37	MET	MET	ALA	ALA	-3 - 337	30 - 370
75	38	38	MET	MET	ALA	ALA	-3 - 337	30 - 370
76	38	38	MET	MET	ALA	ALA	-3 - 337	30 - 370
77	39	39	SER	SER	GLN	GLN	1 - 336	34 - 369
78	39	39	SER	SER	GLN	GLN	1 - 336	34 - 369
79	40	40	SER	SER	GLN	GLN	1 - 336	34 - 369
80	40	40	SER	SER	GLN	GLN	1 - 336	34 - 369
81	41	41	SER	SER	GLN	GLN	1 - 336	34 - 369
82	41	41	SER	SER	GLN	GLN	1 - 336	34 - 369
83	42	42	SER	SER	GLN	GLN	1 - 336	34 - 369
84	42	42	SER	SER	GLN	GLN	1 - 336	34 - 369
85	43	43	SER	SER	GLN	GLN	1 - 336	34 - 369
86	43	43	SER	SER	GLN	GLN	1 - 336	34 - 369
87	44	44	SER	SER	GLN	GLN	1 - 336	34 - 369
88	44	44	SER	SER	GLN	GLN	1 - 336	34 - 369
89	45	45	SER	SER	GLN	GLN	1 - 336	34 - 369
90	45	45	SER	SER	GLN	GLN	1 - 336	34 - 369
91	46	46	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
92	46	46	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
93	47	47	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
94	47	47	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
95	48	48	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
96	48	48	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
97	49	49	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
98	49	49	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
99	50	50	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
100	50	50	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
101	51	51	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
102	51	51	GLY	GLY	GLN	GLN	-2 - 336	31 - 369
103	52	52	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
104	52	52	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
105	53	53	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
106	53	53	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
107	54	54	MET	MET	ALA	ALA	-3 - 337	30 - 370
108	54	54	MET	MET	ALA	ALA	-3 - 337	30 - 370
109	55	55	MET	MET	ALA	ALA	-3 - 337	30 - 370
110	55	55	MET	MET	ALA	ALA	-3 - 337	30 - 370
111	56	56	MET	MET	ALA	ALA	-3 - 337	30 - 370
112	56	56	MET	MET	ALA	ALA	-3 - 337	30 - 370
113	57	57	ARG	ARG	ALA	ALA	-1 - 337	32 - 370
114	57	57	ARG	ARG	ALA	ALA	-1 - 337	32 - 370
115	58	58	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
116	58	58	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
117	59	59	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
118	59	59	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
119	60	60	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
120	60	60	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
121	61	61	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
122	61	61	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
123	62	62	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
124	62	62	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
125	63	63	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
126	63	63	ARG	ARG	GLN	GLN	-1 - 336	32 - 369
127	64	64	MET	MET	ALA	ALA	-3 - 337	30 - 370
128	64	64	MET	MET	ALA	ALA	-3 - 337	30 - 370
129	65	65	MET	MET	ALA	ALA	-3 - 337	30 - 370
130	65	65	MET	MET	ALA	ALA	-3 - 337	30 - 370
131	66	66	MET	MET	ALA	ALA	-3 - 337	30 - 370
132	66	66	MET	MET	ALA	ALA	-3 - 337	30 - 370

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
Luciferase family protein / F420-dependent glucose-6-phosphate dehydrogenase

Details:

Mass: 42305.039 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Details: Tag: MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGS
Source: (gene. exp.) Thermomicrobium roseum DSM 5159 (bacteria)
Gene: trd_A0676 / Plasmid: pTK005 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: B9L4G2

#2: Chemical

A-401 A-402 A-403 B-401 B-402 B-403 C-401 C-402 C-403 D-401 D-402 D-403 E-401 E-402 E-403 F-401 F-402 F-403 G-401 G-402 ...
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 35 / Source method: obtained synthetically / Formula: SO₄

#3: Chemical

A-404 A-405 B-404 C-404 C-405 D-404 D-405 E-404 E-405 F-404 G-404 G-405 H-404 H-405 I-403 J-404 J-405 K-404 L-404
ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: Cl

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 320 / Source method: isolated from a natural source / Formula: H₂O

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

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.5 ų/Da / Density % sol: 51 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 4.6 / Details: 12% PEG4000, 0.1 M NaOAc pH 4.6, 0.2 M (NH4)2SO4

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184 Å
• Detector: Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Mar 20, 2021
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9184 Å / Relative weight: 1
• Reflection: Resolution: 2.51→50 Å / Num. obs: 167400 / % possible obs: 98 % / Redundancy: 6.4 % / B_iso Wilson estimate: 36.4 Ų / R_sym value: 0.454 / Net I/σ(I): 4.9
• Reflection shell: Resolution: 2.51→2.67 Å / Redundancy: 5.4 % / Mean I/σ(I) obs: 0.8 / Num. unique obs: 25908 / R_sym value: 2.209 / % possible all: 94.1

Processing

Software

Name	Version	Classification
REFMAC	5.8.0425	refinement
XDS	Feb 5, 2021	data reduction
XDS	Feb 5, 2021	data scaling
PHASER	2.8.3	phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.513→49.234 Å / Cor.coef. F_o:F_c: 0.91 / Cor.coef. F_o:F_c free: 0.881 / SU B: 39.723 / SU ML: 0.348 / Cross valid method: FREE R-VALUE / σ(F): -3 / ESU R: 0.653 / ESU R Free: 0.301
Details: Hydrogens have been added in their riding positions

	Rfactor	Num. reflection	% reflection
Rfree	0.2571	8203	4.901 %
Rwork	0.2305	159171	-
all	0.232	-	-
obs	-	167374	98.094 %

• 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: 39.419 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-1.085 Å2	-0 Å2	0.163 Å2
2-	-	0.741 Å2	0 Å2
3-	-	-	0.191 Å2

Refinement step

Cycle: LAST / Resolution: 2.513→49.234 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	32314	0	194	320	32828

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.012	33577
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	31257
X-RAY DIFFRACTION	r_angle_refined_deg	1.672	1.831	45614
X-RAY DIFFRACTION	r_angle_other_deg	0.551	1.755	71729
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.709	5	4103
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	11.118	5	327
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.127	10	5300
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	13.927	10	1648
X-RAY DIFFRACTION	r_chiral_restr	0.073	0.2	4702
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	40917
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	8363
X-RAY DIFFRACTION	r_nbd_refined	0.204	0.2	6415
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.188	0.2	28120
X-RAY DIFFRACTION	r_nbtor_refined	0.183	0.2	15689
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.082	0.2	17473
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.17	0.2	652
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.096	0.2	8
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.266	0.2	69
X-RAY DIFFRACTION	r_nbd_other	0.281	0.2	202
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.319	0.2	12
X-RAY DIFFRACTION	r_mcbond_it	2.237	2.301	16343
X-RAY DIFFRACTION	r_mcbond_other	2.237	2.301	16343
X-RAY DIFFRACTION	r_mcangle_it	3.597	4.132	20418
X-RAY DIFFRACTION	r_mcangle_other	3.597	4.132	20419
X-RAY DIFFRACTION	r_scbond_it	3.176	2.641	17234
X-RAY DIFFRACTION	r_scbond_other	3.165	2.638	17223
X-RAY DIFFRACTION	r_scangle_it	5.074	4.699	25179
X-RAY DIFFRACTION	r_scangle_other	5.057	4.694	25162
X-RAY DIFFRACTION	r_lrange_it	6.887	23.722	35798
X-RAY DIFFRACTION	r_lrange_other	6.882	23.723	35786
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.036	0.05	11377
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.033	0.05	11516
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.031	0.05	11505
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.033	0.05	11371
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.027	0.05	11478
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.042	0.05	11489
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.033	0.05	11433
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.028	0.05	11446
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.029	0.05	11577
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.031	0.05	11513
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.038	0.05	11465
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.027	0.05	11364
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.029	0.05	11347
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.034	0.05	11343
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.026	0.05	11376
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.037	0.05	11346
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.032	0.05	11334
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.027	0.05	11350
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.031	0.05	11376
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.023	0.05	11380
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.035	0.05	11291
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.032	0.05	11550
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.03	0.05	11401
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.023	0.05	11523
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.041	0.05	11524
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.031	0.05	11458
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.022	0.05	11497
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.033	0.05	11552
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.029	0.05	11549
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.035	0.05	11518
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.027	0.05	11356
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.019	0.05	11457
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.036	0.05	11557
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.027	0.05	11409
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.021	0.05	11421
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.032	0.05	11488
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.027	0.05	11483
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.033	0.05	11460
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.024	0.05	11382
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.04	0.05	11363
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.024	0.05	11461
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.023	0.05	11391
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.031	0.05	11393
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.027	0.05	11378
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.033	0.05	11341
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.035	0.05	11454
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.025	0.05	11441
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.017	0.05	11488
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.026	0.05	11488
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.021	0.05	11481
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.028	0.05	11448
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.043	0.05	11386
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.036	0.05	11406
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.038	0.05	11498
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.034	0.05	11482
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.045	0.05	11430
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.026	0.05	11415
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.034	0.05	11402
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.027	0.05	11399
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.034	0.05	11368
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.025	0.05	11454
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.018	0.05	11448
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.03	0.05	11436
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.03	0.05	11521
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.035	0.05	11483
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.034	0.05	11441

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	0.03575	0.05011
1	2	A	X-RAY DIFFRACTION	Local ncs	0.03575	0.05011
2	3	A	X-RAY DIFFRACTION	Local ncs	0.03347	0.05011
2	4	A	X-RAY DIFFRACTION	Local ncs	0.03347	0.05011
3	5	A	X-RAY DIFFRACTION	Local ncs	0.03139	0.05011
3	6	A	X-RAY DIFFRACTION	Local ncs	0.03139	0.05011
4	7	A	X-RAY DIFFRACTION	Local ncs	0.03349	0.0501
4	8	A	X-RAY DIFFRACTION	Local ncs	0.03349	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.02687	0.05011
5	10	A	X-RAY DIFFRACTION	Local ncs	0.02687	0.05011
6	11	A	X-RAY DIFFRACTION	Local ncs	0.04179	0.05011
6	12	A	X-RAY DIFFRACTION	Local ncs	0.04179	0.05011
7	13	A	X-RAY DIFFRACTION	Local ncs	0.03296	0.05011
7	14	A	X-RAY DIFFRACTION	Local ncs	0.03296	0.05011
8	15	A	X-RAY DIFFRACTION	Local ncs	0.02835	0.05011
8	16	A	X-RAY DIFFRACTION	Local ncs	0.02835	0.05011
9	17	A	X-RAY DIFFRACTION	Local ncs	0.02884	0.05011
9	18	A	X-RAY DIFFRACTION	Local ncs	0.02884	0.05011
10	19	A	X-RAY DIFFRACTION	Local ncs	0.03098	0.05011
10	20	A	X-RAY DIFFRACTION	Local ncs	0.03098	0.05011
11	21	A	X-RAY DIFFRACTION	Local ncs	0.03824	0.0501
11	22	A	X-RAY DIFFRACTION	Local ncs	0.03824	0.0501
12	23	A	X-RAY DIFFRACTION	Local ncs	0.02681	0.05011
12	24	A	X-RAY DIFFRACTION	Local ncs	0.02681	0.05011
13	25	A	X-RAY DIFFRACTION	Local ncs	0.02949	0.05011
13	26	A	X-RAY DIFFRACTION	Local ncs	0.02949	0.05011
14	27	A	X-RAY DIFFRACTION	Local ncs	0.03385	0.0501
14	28	A	X-RAY DIFFRACTION	Local ncs	0.03385	0.0501
15	29	A	X-RAY DIFFRACTION	Local ncs	0.02594	0.05011
15	30	A	X-RAY DIFFRACTION	Local ncs	0.02594	0.05011
16	31	A	X-RAY DIFFRACTION	Local ncs	0.03689	0.05011
16	32	A	X-RAY DIFFRACTION	Local ncs	0.03689	0.05011
17	33	A	X-RAY DIFFRACTION	Local ncs	0.03205	0.0501
17	34	A	X-RAY DIFFRACTION	Local ncs	0.03205	0.0501
18	35	A	X-RAY DIFFRACTION	Local ncs	0.02652	0.05011
18	36	A	X-RAY DIFFRACTION	Local ncs	0.02652	0.05011
19	37	A	X-RAY DIFFRACTION	Local ncs	0.03051	0.05011
19	38	A	X-RAY DIFFRACTION	Local ncs	0.03051	0.05011
20	39	A	X-RAY DIFFRACTION	Local ncs	0.02313	0.05011
20	40	A	X-RAY DIFFRACTION	Local ncs	0.02313	0.05011
21	41	A	X-RAY DIFFRACTION	Local ncs	0.03517	0.0501
21	42	A	X-RAY DIFFRACTION	Local ncs	0.03517	0.0501
22	43	A	X-RAY DIFFRACTION	Local ncs	0.03233	0.05011
22	44	A	X-RAY DIFFRACTION	Local ncs	0.03233	0.05011
23	45	A	X-RAY DIFFRACTION	Local ncs	0.02953	0.0501
23	46	A	X-RAY DIFFRACTION	Local ncs	0.02953	0.0501
24	47	A	X-RAY DIFFRACTION	Local ncs	0.02327	0.05011
24	48	A	X-RAY DIFFRACTION	Local ncs	0.02327	0.05011
25	49	A	X-RAY DIFFRACTION	Local ncs	0.04139	0.05011
25	50	A	X-RAY DIFFRACTION	Local ncs	0.04139	0.05011
26	51	A	X-RAY DIFFRACTION	Local ncs	0.03109	0.0501
26	52	A	X-RAY DIFFRACTION	Local ncs	0.03109	0.0501
27	53	A	X-RAY DIFFRACTION	Local ncs	0.0222	0.05011
27	54	A	X-RAY DIFFRACTION	Local ncs	0.0222	0.05011
28	55	A	X-RAY DIFFRACTION	Local ncs	0.03333	0.05011
28	56	A	X-RAY DIFFRACTION	Local ncs	0.03333	0.05011
29	57	A	X-RAY DIFFRACTION	Local ncs	0.02899	0.05011
29	58	A	X-RAY DIFFRACTION	Local ncs	0.02899	0.05011
30	59	A	X-RAY DIFFRACTION	Local ncs	0.03512	0.05011
30	60	A	X-RAY DIFFRACTION	Local ncs	0.03512	0.05011
31	61	A	X-RAY DIFFRACTION	Local ncs	0.02653	0.0501
31	62	A	X-RAY DIFFRACTION	Local ncs	0.02653	0.0501
32	63	A	X-RAY DIFFRACTION	Local ncs	0.01898	0.05011
32	64	A	X-RAY DIFFRACTION	Local ncs	0.01898	0.05011
33	65	A	X-RAY DIFFRACTION	Local ncs	0.03626	0.05011
33	66	A	X-RAY DIFFRACTION	Local ncs	0.03626	0.05011
34	67	A	X-RAY DIFFRACTION	Local ncs	0.02695	0.0501
34	68	A	X-RAY DIFFRACTION	Local ncs	0.02695	0.0501
35	69	A	X-RAY DIFFRACTION	Local ncs	0.02125	0.05011
35	70	A	X-RAY DIFFRACTION	Local ncs	0.02125	0.05011
36	71	A	X-RAY DIFFRACTION	Local ncs	0.03207	0.05011
36	72	A	X-RAY DIFFRACTION	Local ncs	0.03207	0.05011
37	73	A	X-RAY DIFFRACTION	Local ncs	0.02719	0.05011
37	74	A	X-RAY DIFFRACTION	Local ncs	0.02719	0.05011
38	75	A	X-RAY DIFFRACTION	Local ncs	0.0327	0.05011
38	76	A	X-RAY DIFFRACTION	Local ncs	0.0327	0.05011
39	77	A	X-RAY DIFFRACTION	Local ncs	0.0241	0.0501
39	78	A	X-RAY DIFFRACTION	Local ncs	0.0241	0.0501
40	79	A	X-RAY DIFFRACTION	Local ncs	0.03962	0.0501
40	80	A	X-RAY DIFFRACTION	Local ncs	0.03962	0.0501
41	81	A	X-RAY DIFFRACTION	Local ncs	0.02368	0.05011
41	82	A	X-RAY DIFFRACTION	Local ncs	0.02368	0.05011
42	83	A	X-RAY DIFFRACTION	Local ncs	0.02341	0.0501
42	84	A	X-RAY DIFFRACTION	Local ncs	0.02341	0.0501
43	85	A	X-RAY DIFFRACTION	Local ncs	0.03116	0.0501
43	86	A	X-RAY DIFFRACTION	Local ncs	0.03116	0.0501
44	87	A	X-RAY DIFFRACTION	Local ncs	0.02652	0.0501
44	88	A	X-RAY DIFFRACTION	Local ncs	0.02652	0.0501
45	89	A	X-RAY DIFFRACTION	Local ncs	0.03334	0.0501
45	90	A	X-RAY DIFFRACTION	Local ncs	0.03334	0.0501
46	91	A	X-RAY DIFFRACTION	Local ncs	0.03518	0.05011
46	92	A	X-RAY DIFFRACTION	Local ncs	0.03518	0.05011
47	93	A	X-RAY DIFFRACTION	Local ncs	0.02481	0.0501
47	94	A	X-RAY DIFFRACTION	Local ncs	0.02481	0.0501
48	95	A	X-RAY DIFFRACTION	Local ncs	0.01732	0.05011
48	96	A	X-RAY DIFFRACTION	Local ncs	0.01732	0.05011
49	97	A	X-RAY DIFFRACTION	Local ncs	0.02645	0.05011
49	98	A	X-RAY DIFFRACTION	Local ncs	0.02645	0.05011
50	99	A	X-RAY DIFFRACTION	Local ncs	0.02128	0.05011
50	100	A	X-RAY DIFFRACTION	Local ncs	0.02128	0.05011
51	101	A	X-RAY DIFFRACTION	Local ncs	0.02828	0.05011
51	102	A	X-RAY DIFFRACTION	Local ncs	0.02828	0.05011
52	103	A	X-RAY DIFFRACTION	Local ncs	0.04253	0.0501
52	104	A	X-RAY DIFFRACTION	Local ncs	0.04253	0.0501
53	105	A	X-RAY DIFFRACTION	Local ncs	0.03562	0.05011
53	106	A	X-RAY DIFFRACTION	Local ncs	0.03562	0.05011
54	107	A	X-RAY DIFFRACTION	Local ncs	0.03831	0.05011
54	108	A	X-RAY DIFFRACTION	Local ncs	0.03831	0.05011
55	109	A	X-RAY DIFFRACTION	Local ncs	0.03353	0.05011
55	110	A	X-RAY DIFFRACTION	Local ncs	0.03353	0.05011
56	111	A	X-RAY DIFFRACTION	Local ncs	0.04526	0.05011
56	112	A	X-RAY DIFFRACTION	Local ncs	0.04526	0.05011
57	113	A	X-RAY DIFFRACTION	Local ncs	0.02587	0.05011
57	114	A	X-RAY DIFFRACTION	Local ncs	0.02587	0.05011
58	115	A	X-RAY DIFFRACTION	Local ncs	0.03359	0.0501
58	116	A	X-RAY DIFFRACTION	Local ncs	0.03359	0.0501
59	117	A	X-RAY DIFFRACTION	Local ncs	0.02726	0.0501
59	118	A	X-RAY DIFFRACTION	Local ncs	0.02726	0.0501
60	119	A	X-RAY DIFFRACTION	Local ncs	0.03445	0.0501
60	120	A	X-RAY DIFFRACTION	Local ncs	0.03445	0.0501
61	121	A	X-RAY DIFFRACTION	Local ncs	0.02461	0.05011
61	122	A	X-RAY DIFFRACTION	Local ncs	0.02461	0.05011
62	123	A	X-RAY DIFFRACTION	Local ncs	0.01838	0.05011
62	124	A	X-RAY DIFFRACTION	Local ncs	0.01838	0.05011
63	125	A	X-RAY DIFFRACTION	Local ncs	0.03014	0.05011
63	126	A	X-RAY DIFFRACTION	Local ncs	0.03014	0.05011
64	127	A	X-RAY DIFFRACTION	Local ncs	0.03026	0.05011
64	128	A	X-RAY DIFFRACTION	Local ncs	0.03026	0.05011
65	129	A	X-RAY DIFFRACTION	Local ncs	0.03492	0.0501
65	130	A	X-RAY DIFFRACTION	Local ncs	0.03492	0.0501
66	131	A	X-RAY DIFFRACTION	Local ncs	0.03387	0.05011
66	132	A	X-RAY DIFFRACTION	Local ncs	0.03387	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
2.513-2.578	0.386	608	0.382	10767	0.382	12592	0.9	0.897	90.3351	0.377
2.578-2.649	0.36	545	0.371	11370	0.371	12233	0.903	0.895	97.4005	0.365
2.649-2.725	0.388	590	0.375	10898	0.376	11898	0.886	0.898	96.554	0.367
2.725-2.809	0.343	528	0.333	10510	0.333	11610	0.916	0.922	95.0732	0.318
2.809-2.901	0.326	522	0.306	10641	0.307	11228	0.924	0.936	99.4211	0.286
2.901-3.002	0.306	547	0.292	10253	0.293	10831	0.935	0.944	99.7138	0.27
3.002-3.115	0.305	518	0.274	9898	0.275	10449	0.936	0.95	99.6842	0.25
3.115-3.242	0.273	558	0.252	9505	0.253	10089	0.951	0.959	99.7423	0.226
3.242-3.385	0.285	469	0.233	9199	0.236	9709	0.953	0.966	99.5777	0.206
3.385-3.55	0.282	439	0.252	8704	0.254	9224	0.95	0.959	99.1219	0.226
3.55-3.741	0.259	469	0.231	8239	0.232	8856	0.949	0.965	98.3288	0.202
3.741-3.966	0.238	382	0.208	7893	0.21	8302	0.956	0.971	99.6748	0.182
3.966-4.238	0.192	351	0.156	7457	0.158	7817	0.976	0.985	99.8849	0.135
4.238-4.575	0.169	340	0.14	6955	0.141	7312	0.981	0.988	99.7675	0.121
4.575-5.007	0.174	340	0.151	6366	0.152	6728	0.983	0.987	99.673	0.13
5.007-5.591	0.205	281	0.172	5702	0.173	6103	0.979	0.985	98.0338	0.145
5.591-6.442	0.196	282	0.178	5087	0.179	5384	0.984	0.985	99.7214	0.153
6.442-7.856	0.203	195	0.163	4361	0.165	4576	0.976	0.985	99.5629	0.141
7.856-10.972	0.153	141	0.134	3383	0.135	3578	0.985	0.988	98.4908	0.125
10.972-49.234	0.238	98	0.249	1983	0.248	2082	0.966	0.962	99.952	0.236

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	1.4005	0.0963	0.0614	0.7347	0.0535	0.4042	0.016	0.0172	-0.0972	-0.0101	-0.0029	0.0217	0.1109	-0.0719	-0.0131	0.033	-0.0139	-0.0021	0.0344	0.0002	0.1999	0.4215	50.6681	32.2369
2	0.6259	0.0743	-0.1774	1.0243	0.3406	1.083	-0.0016	-0.138	0.1097	0.0424	0.021	-0.0072	-0.1273	0.0193	-0.0194	0.025	0.0084	0.0058	0.049	-0.0195	0.198	16.626	76.4303	48.3544
3	0.8676	0.005	0.271	0.7084	-0.1877	1.2563	0.0108	-0.277	-0.0705	0.1929	-0.0001	-0.0144	0.1898	0.0504	-0.0107	0.1033	0.0248	0.0037	0.113	-0.0052	0.2035	56.8793	58.5731	44.5854
4	1.1617	0.1907	-0.1035	0.796	-0.4353	0.9541	0.0023	0.1022	0.0893	-0.0701	-0.0026	-0.0752	-0.1037	0.1131	0.0002	0.0351	-0.018	0.0111	0.0418	0.0049	0.2122	64.2275	74.0516	14.4984
5	0.4115	-0.1894	-0.2289	0.7862	0.415	0.8605	0.0249	0.1231	-0.0824	-0.1263	-0.0405	-0.0205	0.0764	0.1147	0.0156	0.0539	0.0475	-0.0001	0.1743	-0.0067	0.1947	40.1708	46.8141	-10.5955
6	0.7768	-0.0265	0.3174	0.4525	0.0005	0.9111	0.0395	0.1956	0.1459	-0.1232	-0.0463	0.1512	-0.154	-0.2431	0.0069	0.0945	0.0651	-0.001	0.2217	-0.0141	0.2366	10.9698	64.9803	-8.1775
7	0.8179	0.1204	0.1375	0.7346	0.1953	0.8827	0.0065	0.1524	-0.091	-0.0828	-0.0025	0.0496	0.0986	-0.0802	-0.0039	0.0285	-0.01	0.0089	0.0462	-0.0243	0.2226	40.3884	-14.5061	12.5177
8	0.6593	-0.2494	0.2234	0.6918	-0.3093	0.8042	0.0072	0.1209	0.0601	-0.0933	-0.0003	0.0436	-0.1251	-0.1433	-0.0069	0.0602	0.0373	0.0204	0.1361	-0.0288	0.1963	64.5921	13.9919	-11.2985
9	0.8279	-0.0802	-0.2893	0.4136	0.0197	0.9709	0.0098	0.1342	-0.1387	-0.0994	-0.0469	-0.1413	0.1534	0.2317	0.0371	0.0527	0.0532	0.0262	0.1638	-0.022	0.2546	93.6482	-4.584	-9.4141
10	1.2212	0.1398	0.0695	0.7828	0.0627	0.3621	-0.0047	0.0135	0.0786	-0.008	0.0061	-0.0273	-0.111	0.1067	-0.0013	0.0377	-0.0252	0.0118	0.0542	-0.0012	0.2037	104.1138	8.0819	31.4781
11	0.7063	-0.221	0.1272	0.9689	-0.1755	1.0308	-0.0187	-0.1897	-0.188	0.0707	0.0145	0.023	0.2799	-0.0459	0.0041	0.0927	-0.0031	0.0213	0.0891	0.0227	0.2443	87.738	-18.0083	47.1436
12	1.0012	-0.0487	-0.1585	0.5181	0.0412	1.1446	-0.0087	-0.2311	0.0638	0.136	-0.0098	-0.0139	-0.1792	-0.0417	0.0185	0.0685	0.01	0.0037	0.0597	-0.0089	0.2157	47.4243	-0.4207	43.3614

• Refinement TLS group: Selection: ALL