PDB-7nfm: An octameric barrel state of a de novo coiled-coil assembly: CC-T...

Basic information

• Entry: Database: PDB / ID: 7nfm
• Title: An octameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-L21K.
• Components: CC-Type2-(LaId)4-L21K
• Keywords: DE NOVO PROTEIN / Coiled coil / synthetic peptide / homomeric assembly
• Biological species: synthetic construct (others)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.45 Å
• Authors: Rhys, G.G. / Dawson, W.M. / Brady, R.L. / Woolfson, D.N.

Funding support

European Union, United Kingdom, 2items

Organization	Grant number	Country
European Research Council (ERC)	340764	European Union
Engineering and Physical Sciences Research Council	EP/G036764/1	United Kingdom

• Citation: Journal: Nat Commun / Year: 2023; Title: Differential sensing with arrays of de novo designed peptide assemblies.; Authors: Dawson, W.M. / Shelley, K.L. / Fletcher, J.M. / Scott, D.A. / Lombardi, L. / Rhys, G.G. / LaGambina, T.J. / Obst, U. / Burton, A.J. / Cross, J.A. / Davies, G. / Martin, F.J.O. / Wiseman, F.J. / Brady, R.L. / Tew, D. / Wood, C.W. / Woolfson, D.N.

History

Deposition	Feb 7, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 2, 2022	Provider: repository / Type: Initial release
Revision 1.1	Feb 8, 2023	Group: Data collection / Database references / Category: citation / citation_author / diffrn Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _diffrn.ambient_temp
Revision 1.2	May 1, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: CC-Type2-(LaId)4-L21K

B: CC-Type2-(LaId)4-L21K

C: CC-Type2-(LaId)4-L21K

D: CC-Type2-(LaId)4-L21K

E: CC-Type2-(LaId)4-L21K

F: CC-Type2-(LaId)4-L21K

G: CC-Type2-(LaId)4-L21K

H: CC-Type2-(LaId)4-L21K

I: CC-Type2-(LaId)4-L21K

J: CC-Type2-(LaId)4-L21K

K: CC-Type2-(LaId)4-L21K

L: CC-Type2-(LaId)4-L21K

M: CC-Type2-(LaId)4-L21K

N: CC-Type2-(LaId)4-L21K

O: CC-Type2-(LaId)4-L21K

P: CC-Type2-(LaId)4-L21K

Summary:

• 52 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	52,014	16
Polymers	52,014	16
Non-polymers	0	0
Water	4,324	240

1

A: CC-Type2-(LaId)4-L21K

B: CC-Type2-(LaId)4-L21K

C: CC-Type2-(LaId)4-L21K

D: CC-Type2-(LaId)4-L21K

E: CC-Type2-(LaId)4-L21K

F: CC-Type2-(LaId)4-L21K

G: CC-Type2-(LaId)4-L21K

H: CC-Type2-(LaId)4-L21K

Summary:

• defined by author&software
• Evidence: equilibrium centrifugation
• 26 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,007	8
Polymers	26,007	8
Non-polymers	0	0
Water	144	8

Symmetry operations:

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

Calculated values:

Buried area	13840 Å2
ΔGint	-112 kcal/mol
Surface area	11940 Å2
Method	PISA

2

I: CC-Type2-(LaId)4-L21K

J: CC-Type2-(LaId)4-L21K

K: CC-Type2-(LaId)4-L21K

L: CC-Type2-(LaId)4-L21K

M: CC-Type2-(LaId)4-L21K

N: CC-Type2-(LaId)4-L21K

O: CC-Type2-(LaId)4-L21K

P: CC-Type2-(LaId)4-L21K

Summary:

• defined by author&software
• Evidence: equilibrium centrifugation
• 26 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,007	8
Polymers	26,007	8
Non-polymers	0	0
Water	144	8

Symmetry operations:

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

Calculated values:

Buried area	13810 Å2
ΔGint	-114 kcal/mol
Surface area	11920 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	47.928, 47.958, 72.148
Angle α, β, γ (deg.)	70.570, 70.630, 90.100
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	A
2	4	E
1	5	A
2	5	F
1	6	A
2	6	G
1	7	A
2	7	H
1	8	A
2	8	I
1	9	A
2	9	J
1	10	A
2	10	K
1	11	A
2	11	L
1	12	A
2	12	M
1	13	A
2	13	N
1	14	A
2	14	O
1	15	A
2	15	P
1	16	B
2	16	C
1	17	B
2	17	D
1	18	B
2	18	E
1	19	B
2	19	F
1	20	B
2	20	G
1	21	B
2	21	H
1	22	B
2	22	I
1	23	B
2	23	J
1	24	B
2	24	K
1	25	B
2	25	L
1	26	B
2	26	M
1	27	B
2	27	N
1	28	B
2	28	O
1	29	B
2	29	P
1	30	C
2	30	D
1	31	C
2	31	E
1	32	C
2	32	F
1	33	C
2	33	G
1	34	C
2	34	H
1	35	C
2	35	I
1	36	C
2	36	J
1	37	C
2	37	K
1	38	C
2	38	L
1	39	C
2	39	M
1	40	C
2	40	N
1	41	C
2	41	O
1	42	C
2	42	P
1	43	D
2	43	E
1	44	D
2	44	F
1	45	D
2	45	G
1	46	D
2	46	H
1	47	D
2	47	I
1	48	D
2	48	J
1	49	D
2	49	K
1	50	D
2	50	L
1	51	D
2	51	M
1	52	D
2	52	N
1	53	D
2	53	O
1	54	D
2	54	P
1	55	E
2	55	F
1	56	E
2	56	G
1	57	E
2	57	H
1	58	E
2	58	I
1	59	E
2	59	J
1	60	E
2	60	K
1	61	E
2	61	L
1	62	E
2	62	M
1	63	E
2	63	N
1	64	E
2	64	O
1	65	E
2	65	P
1	66	F
2	66	G
1	67	F
2	67	H
1	68	F
2	68	I
1	69	F
2	69	J
1	70	F
2	70	K
1	71	F
2	71	L
1	72	F
2	72	M
1	73	F
2	73	N
1	74	F
2	74	O
1	75	F
2	75	P
1	76	G
2	76	H
1	77	G
2	77	I
1	78	G
2	78	J
1	79	G
2	79	K
1	80	G
2	80	L
1	81	G
2	81	M
1	82	G
2	82	N
1	83	G
2	83	O
1	84	G
2	84	P
1	85	H
2	85	I
1	86	H
2	86	J
1	87	H
2	87	K
1	88	H
2	88	L
1	89	H
2	89	M
1	90	H
2	90	N
1	91	H
2	91	O
1	92	H
2	92	P
1	93	I
2	93	J
1	94	I
2	94	K
1	95	I
2	95	L
1	96	I
2	96	M
1	97	I
2	97	N
1	98	I
2	98	O
1	99	I
2	99	P
1	100	J
2	100	K
1	101	J
2	101	L
1	102	J
2	102	M
1	103	J
2	103	N
1	104	J
2	104	O
1	105	J
2	105	P
1	106	K
2	106	L
1	107	K
2	107	M
1	108	K
2	108	N
1	109	K
2	109	O
1	110	K
2	110	P
1	111	L
2	111	M
1	112	L
2	112	N
1	113	L
2	113	O
1	114	L
2	114	P
1	115	M
2	115	N
1	116	M
2	116	O
1	117	M
2	117	P
1	118	N
2	118	O
1	119	N
2	119	P
1	120	O
2	120	P

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: GLY / Beg label comp-ID: GLY / End auth comp-ID: GLY / End label comp-ID: GLY / Refine code: _ / Auth seq-ID: 1 - 30 / Label seq-ID: 2 - 31

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

NCS ensembles :

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

Components

#1: Protein/peptide

A B C D E F G H I J K L M N O P
CC-Type2-(LaId)4-L21K

Details:

Mass: 3250.893 Da / Num. of mol.: 16 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

#2: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 240 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.81 ų/Da / Density % sol: 56.29 %
• Crystal grow: Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7.5 ; Details: After 1:1 dilution with the peptide solution, the resulting conditions were 100 mM sodium citrate tribasic dihydrate, 50 mM sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (sodium HEPES) and 10% v/v 2-propanol.

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 0.9795 Å
• Detector: Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 27, 2016
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9795 Å / Relative weight: 1
• Reflection: Resolution: 1.45→44.9 Å / Num. obs: 95381 / % possible obs: 94.9 % / Redundancy: 3.5 % / B_iso Wilson estimate: 23.52 Ų / CC_1/2: 0.996 / R_merge(I) obs: 0.053 / R_pim(I) all: 0.033 / R_rim(I) all: 0.063 / Net I/σ(I): 10.2

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	% possible all
1.45-1.47	3.5	0.727	1.7	4600	0.752	0.453	0.859	93.1
7.94-44.9	3.4	0.062	23.3	585	0.992	0.038	0.073	96.5

Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
PDB_EXTRACT	3.25	data extraction
XDS	Jan 31, 2020	data reduction
XSCALE	Jan 31, 2020	data scaling
PHASER	2.8.3	phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: model helices

Resolution: 1.45→33.93 Å / Cor.coef. F_o:F_c: 0.96 / Cor.coef. F_o:F_c free: 0.915 / SU B: 1.977 / SU ML: 0.07 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.078 / ESU R Free: 0.083 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2549	1885	2 %	RANDOM
Rwork	0.217	-	-	-
obs	0.2177	93225	94.66 %	-

• Solvent computation: Ion probe radii: 0.9 Å / Shrinkage radii: 0.9 Å / VDW probe radii: 1 Å / Solvent model: MASK

Displacement parameters

B_iso max: 88.95 Ų / B_iso mean: 27.283 Ų / B_iso min: 15.13 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	2.44 Å2	-0.48 Å2	0.72 Å2
2-	-	2.22 Å2	0.76 Å2
3-	-	-	-2.26 Å2

Refinement step

Cycle: final / Resolution: 1.45→33.93 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3664	0	0	240	3904
Biso mean	-	-	-	38.54	-
Num. residues	-	-	-	-	496

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.013	4284
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	4601
X-RAY DIFFRACTION	r_angle_refined_deg	1.381	1.635	5785
X-RAY DIFFRACTION	r_angle_other_deg	1.448	1.593	10721
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.215	5	588
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.136	26.606	165
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.108	15	958
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	590
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	5006
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	786

Refine LS restraints NCS

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

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	971	0.1
1	2	B	971	0.1
2	1	A	990	0.06
2	2	C	990	0.06
3	1	A	967	0.11
3	2	D	967	0.11
4	1	A	991	0.06
4	2	E	991	0.06
5	1	A	965	0.1
5	2	F	965	0.1
6	1	A	990	0.04
6	2	G	990	0.04
7	1	A	968	0.1
7	2	H	968	0.1
8	1	A	992	0.05
8	2	I	992	0.05
9	1	A	969	0.1
9	2	J	969	0.1
10	1	A	992	0.06
10	2	K	992	0.06
11	1	A	968	0.09
11	2	L	968	0.09
12	1	A	989	0.05
12	2	M	989	0.05
13	1	A	967	0.1
13	2	N	967	0.1
14	1	A	991	0.05
14	2	O	991	0.05
15	1	A	973	0.09
15	2	P	973	0.09
16	1	B	901	0.1
16	2	C	901	0.1
17	1	B	921	0.07
17	2	D	921	0.07
18	1	B	890	0.11
18	2	E	890	0.11
19	1	B	921	0.06
19	2	F	921	0.06
20	1	B	889	0.1
20	2	G	889	0.1
21	1	B	924	0.06
21	2	H	924	0.06
22	1	B	893	0.1
22	2	I	893	0.1
23	1	B	925	0.07
23	2	J	925	0.07
24	1	B	888	0.1
24	2	K	888	0.1
25	1	B	920	0.06
25	2	L	920	0.06
26	1	B	892	0.09
26	2	M	892	0.09
27	1	B	923	0.06
27	2	N	923	0.06
28	1	B	892	0.1
28	2	O	892	0.1
29	1	B	923	0.06
29	2	P	923	0.06
30	1	C	996	0.11
30	2	D	996	0.11
31	1	C	1020	0.04
31	2	E	1020	0.04
32	1	C	995	0.11
32	2	F	995	0.11
33	1	C	1012	0.05
33	2	G	1012	0.05
34	1	C	999	0.1
34	2	H	999	0.1
35	1	C	1021	0.04
35	2	I	1021	0.04
36	1	C	999	0.11
36	2	J	999	0.11
37	1	C	1016	0.05
37	2	K	1016	0.05
38	1	C	997	0.1
38	2	L	997	0.1
39	1	C	1013	0.05
39	2	M	1013	0.05
40	1	C	996	0.11
40	2	N	996	0.11
41	1	C	1015	0.06
41	2	O	1015	0.06
42	1	C	1005	0.09
42	2	P	1005	0.09
43	1	D	945	0.1
43	2	E	945	0.1
44	1	D	969	0.05
44	2	F	969	0.05
45	1	D	940	0.1
45	2	G	940	0.1
46	1	D	967	0.04
46	2	H	967	0.04
47	1	D	946	0.11
47	2	I	946	0.11
48	1	D	968	0.03
48	2	J	968	0.03
49	1	D	940	0.11
49	2	K	940	0.11
50	1	D	964	0.05
50	2	L	964	0.05
51	1	D	942	0.1
51	2	M	942	0.1
52	1	D	966	0.05
52	2	N	966	0.05
53	1	D	942	0.1
53	2	O	942	0.1
54	1	D	971	0.05
54	2	P	971	0.05
55	1	E	968	0.11
55	2	F	968	0.11
56	1	E	991	0.05
56	2	G	991	0.05
57	1	E	972	0.1
57	2	H	972	0.1
58	1	E	999	0.05
58	2	I	999	0.05
59	1	E	971	0.11
59	2	J	971	0.11
60	1	E	995	0.05
60	2	K	995	0.05
61	1	E	971	0.1
61	2	L	971	0.1
62	1	E	991	0.06
62	2	M	991	0.06
63	1	E	970	0.11
63	2	N	970	0.11
64	1	E	993	0.06
64	2	O	993	0.06
65	1	E	976	0.1
65	2	P	976	0.1
66	1	F	912	0.11
66	2	G	912	0.11
67	1	F	956	0.06
67	2	H	956	0.06
68	1	F	919	0.11
68	2	I	919	0.11
69	1	F	957	0.07
69	2	J	957	0.07
70	1	F	912	0.11
70	2	K	912	0.11
71	1	F	955	0.06
71	2	L	955	0.06
72	1	F	915	0.1
72	2	M	915	0.1
73	1	F	959	0.02
73	2	N	959	0.02
74	1	F	914	0.11
74	2	O	914	0.11
75	1	F	945	0.06
75	2	P	945	0.06
76	1	G	970	0.1
76	2	H	970	0.1
77	1	G	994	0.06
77	2	I	994	0.06
78	1	G	971	0.11
78	2	J	971	0.11
79	1	G	990	0.06
79	2	K	990	0.06
80	1	G	972	0.09
80	2	L	972	0.09
81	1	G	991	0.05
81	2	M	991	0.05
82	1	G	969	0.1
82	2	N	969	0.1
83	1	G	991	0.06
83	2	O	991	0.06
84	1	G	973	0.1
84	2	P	973	0.1
85	1	H	939	0.1
85	2	I	939	0.1
86	1	H	965	0.05
86	2	J	965	0.05
87	1	H	932	0.1
87	2	K	932	0.1
88	1	H	970	0.03
88	2	L	970	0.03
89	1	H	934	0.09
89	2	M	934	0.09
90	1	H	964	0.06
90	2	N	964	0.06
91	1	H	934	0.09
91	2	O	934	0.09
92	1	H	961	0.04
92	2	P	961	0.04
93	1	I	1008	0.11
93	2	J	1008	0.11
94	1	I	1024	0.06
94	2	K	1024	0.06
95	1	I	1008	0.09
95	2	L	1008	0.09
96	1	I	1021	0.06
96	2	M	1021	0.06
97	1	I	1007	0.11
97	2	N	1007	0.11
98	1	I	1022	0.06
98	2	O	1022	0.06
99	1	I	1011	0.1
99	2	P	1011	0.1
100	1	J	928	0.1
100	2	K	928	0.1
101	1	J	956	0.07
101	2	L	956	0.07
102	1	J	930	0.1
102	2	M	930	0.1
103	1	J	962	0.07
103	2	N	962	0.07
104	1	J	931	0.1
104	2	O	931	0.1
105	1	J	951	0.05
105	2	P	951	0.05
106	1	K	968	0.1
106	2	L	968	0.1
107	1	K	988	0.06
107	2	M	988	0.06
108	1	K	967	0.11
108	2	N	967	0.11
109	1	K	990	0.07
109	2	O	990	0.07
110	1	K	973	0.1
110	2	P	973	0.1
111	1	L	935	0.08
111	2	M	935	0.08
112	1	L	965	0.04
112	2	N	965	0.04
113	1	L	934	0.09
113	2	O	934	0.09
114	1	L	963	0.02
114	2	P	963	0.02
115	1	M	1004	0.09
115	2	N	1004	0.09
116	1	M	1025	0.03
116	2	O	1025	0.03
117	1	M	1010	0.08
117	2	P	1010	0.08
118	1	N	916	0.11
118	2	O	916	0.11
119	1	N	945	0.06
119	2	P	945	0.06
120	1	O	979	0.09
120	2	P	979	0.09

LS refinement shell

Resolution: 1.45→1.488 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.451	135	-
Rwork	0.426	6645	-
all	-	6780	-
obs	-	-	92.67 %