PDB-8qks: Plasmodium falciparum reticulocyte-binding protein homologue 5 (P...

Basic information

• Entry: Database: PDB / ID: 8qks
• Title: Plasmodium falciparum reticulocyte-binding protein homologue 5 (PfRH5) bound to R5.034

Components

• Immunoglobulin lambda variable 1-36
• R5034HV
• Reticulocyte-binding protein-like protein 5

• Keywords: IMMUNE SYSTEM / malaria RH5 Antibody Clonotype
• Function / homology: Rh5 coiled-coil domain / Rh5 coiled-coil domain / Reticulocyte-binding protein-like protein 5
• Biological species: Plasmodium falciparum (malaria parasite P. falciparum); Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.994 Å
• Authors: Wright, N.D. / Barrett, J.R. / Bradshaw, W.J. / Paterson, N.G. / MacLean, E.M. / Ferreira, L. / McHugh, K. / Von Delft, F. / Koekemoer, L. / Draper, S.J.

Funding support

United Kingdom, 1items

Organization	Grant number	Country
University of Oxford, Medical Sciences Internal Fund (MSIF)		United Kingdom

• Citation: Journal: To Be Published; Title: Analysis of the Diverse Antigenic Landscape of the Malaria Invasion Protein RH5 Identifies a Potent Vaccine-Induced Human Public Antibody Clonotype; Authors: Barrett, J.R. / Draper, S.J.

History

Deposition	Sep 16, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 31, 2024	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: Reticulocyte-binding protein-like protein 5

B: Immunoglobulin lambda variable 1-36

C: R5034HV

D: Reticulocyte-binding protein-like protein 5

E: Immunoglobulin lambda variable 1-36

F: R5034HV

G: Reticulocyte-binding protein-like protein 5

H: Reticulocyte-binding protein-like protein 5

I: Immunoglobulin lambda variable 1-36

J: R5034HV

K: Immunoglobulin lambda variable 1-36

L: R5034HV

M: Reticulocyte-binding protein-like protein 5

N: Reticulocyte-binding protein-like protein 5

O: Immunoglobulin lambda variable 1-36

P: R5034HV

Q: Immunoglobulin lambda variable 1-36

R: R5034HV

S: Reticulocyte-binding protein-like protein 5

T: Reticulocyte-binding protein-like protein 5

U: Immunoglobulin lambda variable 1-36

V: R5034HV

W: Immunoglobulin lambda variable 1-36

X: R5034HV

Summary:

• 495 kDa, 24 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	495,233	24
Polymers	495,233	24
Non-polymers	0	0
Water	0	0

1

A: Reticulocyte-binding protein-like protein 5

B: Immunoglobulin lambda variable 1-36

C: R5034HV

Summary:

• defined by author
• Evidence: gel filtration
• 61.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,904	3
Polymers	61,904	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

2

D: Reticulocyte-binding protein-like protein 5

E: Immunoglobulin lambda variable 1-36

F: R5034HV

Summary:

• defined by author
• 61.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,904	3
Polymers	61,904	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

3

G: Reticulocyte-binding protein-like protein 5

K: Immunoglobulin lambda variable 1-36

L: R5034HV

Summary:

• defined by author
• 61.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,904	3
Polymers	61,904	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

4

H: Reticulocyte-binding protein-like protein 5

I: Immunoglobulin lambda variable 1-36

J: R5034HV

Summary:

• defined by author
• 61.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,904	3
Polymers	61,904	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

5

M: Reticulocyte-binding protein-like protein 5

Q: Immunoglobulin lambda variable 1-36

R: R5034HV

Summary:

• defined by author
• 61.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,904	3
Polymers	61,904	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

6

N: Reticulocyte-binding protein-like protein 5

O: Immunoglobulin lambda variable 1-36

P: R5034HV

Summary:

• defined by author
• 61.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,904	3
Polymers	61,904	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

7

S: Reticulocyte-binding protein-like protein 5

W: Immunoglobulin lambda variable 1-36

X: R5034HV

Summary:

• defined by author
• 61.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,904	3
Polymers	61,904	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

8

T: Reticulocyte-binding protein-like protein 5

U: Immunoglobulin lambda variable 1-36

V: R5034HV

Summary:

• defined by author
• 61.9 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,904	3
Polymers	61,904	3
Non-polymers	0	0
Water	0

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	82.259, 376.787, 226.818
Angle α, β, γ (deg.)	90, 90.062, 90
Int Tables number	3
Space group name H-M	P121

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
133	67	A
134	67	A
135	68	A
136	68	A
137	69	A
138	69	A
139	70	A
140	70	A
141	71	A
142	71	A
143	72	A
144	72	A
145	73	A
146	73	A
147	74	A
148	74	A
149	75	A
150	75	A
151	76	A
152	76	A
153	77	A
154	77	A
155	78	A
156	78	A
157	79	A
158	79	A
159	80	A
160	80	A
161	81	A
162	81	A
163	82	A
164	82	A
165	83	A
166	83	A
167	84	A
168	84	A

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Auth asym-ID	Auth seq-ID
1	1	1	A	7 - 305
2	1	1	A	7 - 305
3	2	2	A	7 - 310
4	2	2	A	7 - 310
5	3	3	A	7 - 305
6	3	3	A	7 - 305
7	4	4	A	7 - 311
8	4	4	A	7 - 311
9	5	5	A	7 - 305
10	5	5	A	7 - 305
11	6	6	A	20 - 311
12	6	6	A	20 - 311
13	7	7	A	7 - 305
14	7	7	A	7 - 305
15	8	8	A	7 - 101
16	8	8	A	7 - 101
17	9	9	A	7 - 101
18	9	9	A	7 - 101
19	10	10	A	7 - 101
20	10	10	A	7 - 101
21	11	11	A	7 - 102
22	11	11	A	7 - 102
23	12	12	A	7 - 102
24	12	12	A	7 - 102
25	13	13	A	7 - 102
26	13	13	A	7 - 102
27	14	14	A	7 - 101
28	14	14	A	7 - 101
29	15	15	A	1 - 120
30	15	15	A	1 - 120
31	16	16	A	1 - 120
32	16	16	A	1 - 120
33	17	17	A	1 - 120
34	17	17	A	1 - 120
35	18	18	A	1 - 120
36	18	18	A	1 - 120
37	19	19	A	1 - 120
38	19	19	A	1 - 120
39	20	20	A	1 - 120
40	20	20	A	1 - 120
41	21	21	A	1 - 120
42	21	21	A	1 - 120
43	22	22	A	7 - 305
44	22	22	A	7 - 305
45	23	23	A	7 - 305
46	23	23	A	7 - 305
47	24	24	A	7 - 305
48	24	24	A	7 - 305
49	25	25	A	7 - 305
50	25	25	A	7 - 305
51	26	26	A	20 - 305
52	26	26	A	20 - 305
53	27	27	A	7 - 305
54	27	27	A	7 - 305
55	28	28	A	7 - 103
56	28	28	A	7 - 103
57	29	29	A	7 - 103
58	29	29	A	7 - 103
59	30	30	A	7 - 103
60	30	30	A	7 - 103
61	31	31	A	7 - 102
62	31	31	A	7 - 102
63	32	32	A	7 - 103
64	32	32	A	7 - 103
65	33	33	A	7 - 103
66	33	33	A	7 - 103
67	34	34	A	1 - 120
68	34	34	A	1 - 120
69	35	35	A	1 - 120
70	35	35	A	1 - 120
71	36	36	A	1 - 120
72	36	36	A	1 - 120
73	37	37	A	1 - 120
74	37	37	A	1 - 120
75	38	38	A	1 - 120
76	38	38	A	1 - 120
77	39	39	A	1 - 120
78	39	39	A	1 - 120
79	40	40	A	7 - 304
80	40	40	A	7 - 304
81	41	41	A	7 - 311
82	41	41	A	7 - 311
83	42	42	A	7 - 305
84	42	42	A	7 - 305
85	43	43	A	20 - 310
86	43	43	A	20 - 310
87	44	44	A	7 - 305
88	44	44	A	7 - 305
89	45	45	A	7 - 305
90	45	45	A	7 - 305
91	46	46	A	7 - 305
92	46	46	A	7 - 305
93	47	47	A	20 - 304
94	47	47	A	20 - 304
95	48	48	A	7 - 305
96	48	48	A	7 - 305
97	49	49	A	7 - 103
98	49	49	A	7 - 103
99	50	50	A	7 - 103
100	50	50	A	7 - 103
101	51	51	A	7 - 102
102	51	51	A	7 - 102
103	52	52	A	7 - 103
104	52	52	A	7 - 103
105	53	53	A	7 - 103
106	53	53	A	7 - 103
107	54	54	A	1 - 120
108	54	54	A	1 - 120
109	55	55	A	1 - 120
110	55	55	A	1 - 120
111	56	56	A	1 - 120
112	56	56	A	1 - 120
113	57	57	A	1 - 120
114	57	57	A	1 - 120
115	58	58	A	1 - 120
116	58	58	A	1 - 120
117	59	59	A	7 - 103
118	59	59	A	7 - 103
119	60	60	A	7 - 102
120	60	60	A	7 - 102
121	61	61	A	7 - 103
122	61	61	A	7 - 103
123	62	62	A	7 - 103
124	62	62	A	7 - 103
125	63	63	A	1 - 120
126	63	63	A	1 - 120
127	64	64	A	1 - 120
128	64	64	A	1 - 120
129	65	65	A	1 - 120
130	65	65	A	1 - 120
131	66	66	A	1 - 120
132	66	66	A	1 - 120
133	67	67	A	7 - 305
134	67	67	A	7 - 305
135	68	68	A	20 - 311
136	68	68	A	20 - 311
137	69	69	A	7 - 305
138	69	69	A	7 - 305
139	70	70	A	20 - 304
140	70	70	A	20 - 304
141	71	71	A	7 - 305
142	71	71	A	7 - 305
143	72	72	A	7 - 103
144	72	72	A	7 - 103
145	73	73	A	7 - 103
146	73	73	A	7 - 103
147	74	74	A	7 - 103
148	74	74	A	7 - 103
149	75	75	A	1 - 120
150	75	75	A	1 - 120
151	76	76	A	1 - 120
152	76	76	A	1 - 120
153	77	77	A	1 - 120
154	77	77	A	1 - 120
155	78	78	A	7 - 102
156	78	78	A	7 - 102
157	79	79	A	7 - 102
158	79	79	A	7 - 102
159	80	80	A	1 - 120
160	80	80	A	1 - 120
161	81	81	A	1 - 120
162	81	81	A	1 - 120
163	82	82	A	20 - 305
164	82	82	A	20 - 305
165	83	83	A	7 - 103
166	83	83	A	7 - 103
167	84	84	A	1 - 120
168	84	84	A	1 - 120

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
67	Local NCS retraints between domains: 133 134
68	Local NCS retraints between domains: 135 136
69	Local NCS retraints between domains: 137 138
70	Local NCS retraints between domains: 139 140
71	Local NCS retraints between domains: 141 142
72	Local NCS retraints between domains: 143 144
73	Local NCS retraints between domains: 145 146
74	Local NCS retraints between domains: 147 148
75	Local NCS retraints between domains: 149 150
76	Local NCS retraints between domains: 151 152
77	Local NCS retraints between domains: 153 154
78	Local NCS retraints between domains: 155 156
79	Local NCS retraints between domains: 157 158
80	Local NCS retraints between domains: 159 160
81	Local NCS retraints between domains: 161 162
82	Local NCS retraints between domains: 163 164
83	Local NCS retraints between domains: 165 166
84	Local NCS retraints between domains: 167 168

Components

#1: Protein

A D G H M N S T
Reticulocyte-binding protein-like protein 5

Details:

Mass: 37239.992 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Plasmodium falciparum (malaria parasite P. falciparum)
Gene: Rh5 / Production host: Homo sapiens (human) / References: UniProt: A0A8F2YHP6

#2: Protein

B E I K O Q U W
Immunoglobulin lambda variable 1-36

Details:

Mass: 11078.051 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: IGLV1-36 / Production host: Homo sapiens (human)

#3: Antibody

C F J L P R V X
R5034HV

Details:

Mass: 13586.096 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 5.04 ų/Da / Density % sol: 75.59 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, sitting drop; Details: 0.02 M Calcium chloride dihydrate 0.02 M Cadmium chloride hydrate 0.02 M Cobalt(II) chloride hexahydrate 20% w/v Polyethylene glycol 3,350

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.9999 Å
• Detector: Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jul 6, 2023
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9999 Å / Relative weight: 1
• Reflection: Resolution: 3.99→65.604 Å / Num. obs: 115243 / % possible obs: 99 % / Redundancy: 6.8 % / CC_1/2: 0.993 / Net I/σ(I): 0.319
• Reflection shell: Resolution: 3.99→4.06 Å / Num. unique obs: 5241 / CC_1/2: 0.22

Processing

Software

Name	Version	Classification
REFMAC	5.8.0425	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.994→65.604 Å / Cor.coef. F_o:F_c: 0.628 / Cor.coef. F_o:F_c free: 0.672 / SU B: 154.907 / SU ML: 2.266 / Cross valid method: THROUGHOUT / ESU R Free: 0.986 / Details: Hydrogens have not been used

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.4581	1918	1.665 %	RANDOM
Rwork	0.4413	113258	-	-
all	0.442	-	-	-
obs	-	115176	98.869 %	-

• 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: 166.39 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.609 Å2	-0 Å2	4.384 Å2
2-	-	2.822 Å2	0 Å2
3-	-	-	-2.222 Å2

Refinement step

Cycle: LAST / Resolution: 3.994→65.604 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	32276	0	0	0	32276

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.012	32934
X-RAY DIFFRACTION	r_angle_refined_deg	1.711	1.818	44316
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.474	5	3955
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	8.6	5	131
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.905	10	6052
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	12.355	10	1593
X-RAY DIFFRACTION	r_chiral_restr	0.134	0.2	4775
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	24741
X-RAY DIFFRACTION	r_nbd_refined	0.218	0.2	14600
X-RAY DIFFRACTION	r_nbtor_refined	0.294	0.2	22226
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.16	0.2	996
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.425	0.2	2137
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.374	0.2	143
X-RAY DIFFRACTION	r_mcbond_it	8.754	16.777	15949
X-RAY DIFFRACTION	r_mcangle_it	15.724	30.183	19861
X-RAY DIFFRACTION	r_scbond_it	6.868	16.485	16985
X-RAY DIFFRACTION	r_scangle_it	13.044	30.656	24455
X-RAY DIFFRACTION	r_lrange_it	37.565	208.199	50124
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.155	0.05	8295
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.159	0.05	8979
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.151	0.05	7945
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.142	0.05	9057
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.166	0.05	8442
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.156	0.05	8907
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.165	0.05	8101
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.106	0.05	2501
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.116	0.05	2509
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.121	0.05	2427
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.147	0.05	2346
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.117	0.05	2348
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.156	0.05	2178
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.153	0.05	2255
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.098	0.05	3415
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.086	0.05	3424
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.124	0.05	3319
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.117	0.05	3315
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.108	0.05	3393
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.111	0.05	3319
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.139	0.05	3228
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.143	0.05	8617
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.133	0.05	8285
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.132	0.05	8503
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.13	0.05	8778
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.119	0.05	8634
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.135	0.05	8499
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.093	0.05	2567
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.114	0.05	2489
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.134	0.05	2385
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.109	0.05	2361
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.144	0.05	2207
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.145	0.05	2311
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.096	0.05	3391
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.139	0.05	3275
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.128	0.05	3255
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.122	0.05	3326
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.12	0.05	3278
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.136	0.05	3213
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.145	0.05	8200
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.133	0.05	9209
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.156	0.05	8833
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.132	0.05	9356
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.146	0.05	8519
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.126	0.05	8211
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.136	0.05	8251
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.123	0.05	8137
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.132	0.05	8230
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.115	0.05	2486
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.143	0.05	2386
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.128	0.05	2320
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.154	0.05	2194
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.153	0.05	2329
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.135	0.05	3262
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.12	0.05	3293
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.111	0.05	3327
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.098	0.05	3357
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.142	0.05	3198
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.152	0.05	2303
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.114	0.05	2325
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.152	0.05	2187
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.148	0.05	2312
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.15	0.05	3202
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.144	0.05	3288
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.142	0.05	3219
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.148	0.05	3214
X-RAY DIFFRACTION	r_ncsr_local_group_67	0.139	0.05	8594
X-RAY DIFFRACTION	r_ncsr_local_group_68	0.122	0.05	9144
X-RAY DIFFRACTION	r_ncsr_local_group_69	0.142	0.05	8341
X-RAY DIFFRACTION	r_ncsr_local_group_70	0.139	0.05	8789
X-RAY DIFFRACTION	r_ncsr_local_group_71	0.14	0.05	8505
X-RAY DIFFRACTION	r_ncsr_local_group_72	0.159	0.05	2190
X-RAY DIFFRACTION	r_ncsr_local_group_73	0.157	0.05	2129
X-RAY DIFFRACTION	r_ncsr_local_group_74	0.178	0.05	2184
X-RAY DIFFRACTION	r_ncsr_local_group_75	0.127	0.05	3264
X-RAY DIFFRACTION	r_ncsr_local_group_76	0.132	0.05	3232
X-RAY DIFFRACTION	r_ncsr_local_group_77	0.161	0.05	3103
X-RAY DIFFRACTION	r_ncsr_local_group_78	0.148	0.05	2063
X-RAY DIFFRACTION	r_ncsr_local_group_79	0.162	0.05	2140
X-RAY DIFFRACTION	r_ncsr_local_group_80	0.11	0.05	3290
X-RAY DIFFRACTION	r_ncsr_local_group_81	0.151	0.05	3189
X-RAY DIFFRACTION	r_ncsr_local_group_82	0.131	0.05	8387
X-RAY DIFFRACTION	r_ncsr_local_group_83	0.187	0.05	2058
X-RAY DIFFRACTION	r_ncsr_local_group_84	0.142	0.05	3167

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	0.15497	0.05009
1	2	A	X-RAY DIFFRACTION	Local ncs	0.15497	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.15947	0.05008
2	4	A	X-RAY DIFFRACTION	Local ncs	0.15947	0.05008
3	5	A	X-RAY DIFFRACTION	Local ncs	0.15113	0.05009
3	6	A	X-RAY DIFFRACTION	Local ncs	0.15113	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.14218	0.05009
4	8	A	X-RAY DIFFRACTION	Local ncs	0.14218	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.16566	0.05008
5	10	A	X-RAY DIFFRACTION	Local ncs	0.16566	0.05008
6	11	A	X-RAY DIFFRACTION	Local ncs	0.15591	0.05009
6	12	A	X-RAY DIFFRACTION	Local ncs	0.15591	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.16502	0.05008
7	14	A	X-RAY DIFFRACTION	Local ncs	0.16502	0.05008
8	15	A	X-RAY DIFFRACTION	Local ncs	0.10558	0.0501
8	16	A	X-RAY DIFFRACTION	Local ncs	0.10558	0.0501
9	17	A	X-RAY DIFFRACTION	Local ncs	0.11627	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.11627	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.12128	0.05009
10	20	A	X-RAY DIFFRACTION	Local ncs	0.12128	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.14678	0.05009
11	22	A	X-RAY DIFFRACTION	Local ncs	0.14678	0.05009
12	23	A	X-RAY DIFFRACTION	Local ncs	0.11679	0.0501
12	24	A	X-RAY DIFFRACTION	Local ncs	0.11679	0.0501
13	25	A	X-RAY DIFFRACTION	Local ncs	0.15627	0.05008
13	26	A	X-RAY DIFFRACTION	Local ncs	0.15627	0.05008
14	27	A	X-RAY DIFFRACTION	Local ncs	0.1526	0.05007
14	28	A	X-RAY DIFFRACTION	Local ncs	0.1526	0.05007
15	29	A	X-RAY DIFFRACTION	Local ncs	0.09809	0.0501
15	30	A	X-RAY DIFFRACTION	Local ncs	0.09809	0.0501
16	31	A	X-RAY DIFFRACTION	Local ncs	0.08608	0.05011
16	32	A	X-RAY DIFFRACTION	Local ncs	0.08608	0.05011
17	33	A	X-RAY DIFFRACTION	Local ncs	0.12442	0.05009
17	34	A	X-RAY DIFFRACTION	Local ncs	0.12442	0.05009
18	35	A	X-RAY DIFFRACTION	Local ncs	0.11676	0.0501
18	36	A	X-RAY DIFFRACTION	Local ncs	0.11676	0.0501
19	37	A	X-RAY DIFFRACTION	Local ncs	0.10796	0.0501
19	38	A	X-RAY DIFFRACTION	Local ncs	0.10796	0.0501
20	39	A	X-RAY DIFFRACTION	Local ncs	0.11066	0.0501
20	40	A	X-RAY DIFFRACTION	Local ncs	0.11066	0.0501
21	41	A	X-RAY DIFFRACTION	Local ncs	0.13868	0.0501
21	42	A	X-RAY DIFFRACTION	Local ncs	0.13868	0.0501
22	43	A	X-RAY DIFFRACTION	Local ncs	0.14252	0.05009
22	44	A	X-RAY DIFFRACTION	Local ncs	0.14252	0.05009
23	45	A	X-RAY DIFFRACTION	Local ncs	0.1328	0.05009
23	46	A	X-RAY DIFFRACTION	Local ncs	0.1328	0.05009
24	47	A	X-RAY DIFFRACTION	Local ncs	0.13201	0.05009
24	48	A	X-RAY DIFFRACTION	Local ncs	0.13201	0.05009
25	49	A	X-RAY DIFFRACTION	Local ncs	0.13001	0.05009
25	50	A	X-RAY DIFFRACTION	Local ncs	0.13001	0.05009
26	51	A	X-RAY DIFFRACTION	Local ncs	0.11884	0.05009
26	52	A	X-RAY DIFFRACTION	Local ncs	0.11884	0.05009
27	53	A	X-RAY DIFFRACTION	Local ncs	0.13525	0.05009
27	54	A	X-RAY DIFFRACTION	Local ncs	0.13525	0.05009
28	55	A	X-RAY DIFFRACTION	Local ncs	0.09259	0.0501
28	56	A	X-RAY DIFFRACTION	Local ncs	0.09259	0.0501
29	57	A	X-RAY DIFFRACTION	Local ncs	0.11425	0.05009
29	58	A	X-RAY DIFFRACTION	Local ncs	0.11425	0.05009
30	59	A	X-RAY DIFFRACTION	Local ncs	0.13368	0.05009
30	60	A	X-RAY DIFFRACTION	Local ncs	0.13368	0.05009
31	61	A	X-RAY DIFFRACTION	Local ncs	0.10859	0.0501
31	62	A	X-RAY DIFFRACTION	Local ncs	0.10859	0.0501
32	63	A	X-RAY DIFFRACTION	Local ncs	0.14374	0.05009
32	64	A	X-RAY DIFFRACTION	Local ncs	0.14374	0.05009
33	65	A	X-RAY DIFFRACTION	Local ncs	0.14474	0.05008
33	66	A	X-RAY DIFFRACTION	Local ncs	0.14474	0.05008
34	67	A	X-RAY DIFFRACTION	Local ncs	0.09649	0.05011
34	68	A	X-RAY DIFFRACTION	Local ncs	0.09649	0.05011
35	69	A	X-RAY DIFFRACTION	Local ncs	0.13875	0.05009
35	70	A	X-RAY DIFFRACTION	Local ncs	0.13875	0.05009
36	71	A	X-RAY DIFFRACTION	Local ncs	0.1279	0.0501
36	72	A	X-RAY DIFFRACTION	Local ncs	0.1279	0.0501
37	73	A	X-RAY DIFFRACTION	Local ncs	0.12222	0.0501
37	74	A	X-RAY DIFFRACTION	Local ncs	0.12222	0.0501
38	75	A	X-RAY DIFFRACTION	Local ncs	0.1198	0.0501
38	76	A	X-RAY DIFFRACTION	Local ncs	0.1198	0.0501
39	77	A	X-RAY DIFFRACTION	Local ncs	0.1361	0.05009
39	78	A	X-RAY DIFFRACTION	Local ncs	0.1361	0.05009
40	79	A	X-RAY DIFFRACTION	Local ncs	0.14515	0.05009
40	80	A	X-RAY DIFFRACTION	Local ncs	0.14515	0.05009
41	81	A	X-RAY DIFFRACTION	Local ncs	0.13311	0.05009
41	82	A	X-RAY DIFFRACTION	Local ncs	0.13311	0.05009
42	83	A	X-RAY DIFFRACTION	Local ncs	0.15565	0.05009
42	84	A	X-RAY DIFFRACTION	Local ncs	0.15565	0.05009
43	85	A	X-RAY DIFFRACTION	Local ncs	0.13215	0.05009
43	86	A	X-RAY DIFFRACTION	Local ncs	0.13215	0.05009
44	87	A	X-RAY DIFFRACTION	Local ncs	0.14638	0.05009
44	88	A	X-RAY DIFFRACTION	Local ncs	0.14638	0.05009
45	89	A	X-RAY DIFFRACTION	Local ncs	0.12607	0.05009
45	90	A	X-RAY DIFFRACTION	Local ncs	0.12607	0.05009
46	91	A	X-RAY DIFFRACTION	Local ncs	0.13584	0.05009
46	92	A	X-RAY DIFFRACTION	Local ncs	0.13584	0.05009
47	93	A	X-RAY DIFFRACTION	Local ncs	0.12302	0.05009
47	94	A	X-RAY DIFFRACTION	Local ncs	0.12302	0.05009
48	95	A	X-RAY DIFFRACTION	Local ncs	0.13235	0.05009
48	96	A	X-RAY DIFFRACTION	Local ncs	0.13235	0.05009
49	97	A	X-RAY DIFFRACTION	Local ncs	0.11524	0.05009
49	98	A	X-RAY DIFFRACTION	Local ncs	0.11524	0.05009
50	99	A	X-RAY DIFFRACTION	Local ncs	0.14266	0.05009
50	100	A	X-RAY DIFFRACTION	Local ncs	0.14266	0.05009
51	101	A	X-RAY DIFFRACTION	Local ncs	0.12798	0.05009
51	102	A	X-RAY DIFFRACTION	Local ncs	0.12798	0.05009
52	103	A	X-RAY DIFFRACTION	Local ncs	0.15408	0.05008
52	104	A	X-RAY DIFFRACTION	Local ncs	0.15408	0.05008
53	105	A	X-RAY DIFFRACTION	Local ncs	0.15282	0.05008
53	106	A	X-RAY DIFFRACTION	Local ncs	0.15282	0.05008
54	107	A	X-RAY DIFFRACTION	Local ncs	0.13504	0.05009
54	108	A	X-RAY DIFFRACTION	Local ncs	0.13504	0.05009
55	109	A	X-RAY DIFFRACTION	Local ncs	0.12038	0.0501
55	110	A	X-RAY DIFFRACTION	Local ncs	0.12038	0.0501
56	111	A	X-RAY DIFFRACTION	Local ncs	0.111	0.0501
56	112	A	X-RAY DIFFRACTION	Local ncs	0.111	0.0501
57	113	A	X-RAY DIFFRACTION	Local ncs	0.09782	0.05011
57	114	A	X-RAY DIFFRACTION	Local ncs	0.09782	0.05011
58	115	A	X-RAY DIFFRACTION	Local ncs	0.14176	0.0501
58	116	A	X-RAY DIFFRACTION	Local ncs	0.14176	0.0501
59	117	A	X-RAY DIFFRACTION	Local ncs	0.15234	0.05008
59	118	A	X-RAY DIFFRACTION	Local ncs	0.15234	0.05008
60	119	A	X-RAY DIFFRACTION	Local ncs	0.11449	0.05009
60	120	A	X-RAY DIFFRACTION	Local ncs	0.11449	0.05009
61	121	A	X-RAY DIFFRACTION	Local ncs	0.15177	0.05008
61	122	A	X-RAY DIFFRACTION	Local ncs	0.15177	0.05008
62	123	A	X-RAY DIFFRACTION	Local ncs	0.14767	0.05007
62	124	A	X-RAY DIFFRACTION	Local ncs	0.14767	0.05007
63	125	A	X-RAY DIFFRACTION	Local ncs	0.14994	0.05009
63	126	A	X-RAY DIFFRACTION	Local ncs	0.14994	0.05009
64	127	A	X-RAY DIFFRACTION	Local ncs	0.14422	0.05009
64	128	A	X-RAY DIFFRACTION	Local ncs	0.14422	0.05009
65	129	A	X-RAY DIFFRACTION	Local ncs	0.14155	0.05009
65	130	A	X-RAY DIFFRACTION	Local ncs	0.14155	0.05009
66	131	A	X-RAY DIFFRACTION	Local ncs	0.14777	0.05009
66	132	A	X-RAY DIFFRACTION	Local ncs	0.14777	0.05009
67	133	A	X-RAY DIFFRACTION	Local ncs	0.13907	0.05009
67	134	A	X-RAY DIFFRACTION	Local ncs	0.13907	0.05009
68	135	A	X-RAY DIFFRACTION	Local ncs	0.12225	0.05009
68	136	A	X-RAY DIFFRACTION	Local ncs	0.12225	0.05009
69	137	A	X-RAY DIFFRACTION	Local ncs	0.14195	0.05009
69	138	A	X-RAY DIFFRACTION	Local ncs	0.14195	0.05009
70	139	A	X-RAY DIFFRACTION	Local ncs	0.13905	0.05009
70	140	A	X-RAY DIFFRACTION	Local ncs	0.13905	0.05009
71	141	A	X-RAY DIFFRACTION	Local ncs	0.13989	0.05009
71	142	A	X-RAY DIFFRACTION	Local ncs	0.13989	0.05009
72	143	A	X-RAY DIFFRACTION	Local ncs	0.15918	0.05009
72	144	A	X-RAY DIFFRACTION	Local ncs	0.15918	0.05009
73	145	A	X-RAY DIFFRACTION	Local ncs	0.15741	0.05008
73	146	A	X-RAY DIFFRACTION	Local ncs	0.15741	0.05008
74	147	A	X-RAY DIFFRACTION	Local ncs	0.17799	0.05007
74	148	A	X-RAY DIFFRACTION	Local ncs	0.17799	0.05007
75	149	A	X-RAY DIFFRACTION	Local ncs	0.12716	0.0501
75	150	A	X-RAY DIFFRACTION	Local ncs	0.12716	0.0501
76	151	A	X-RAY DIFFRACTION	Local ncs	0.13215	0.0501
76	152	A	X-RAY DIFFRACTION	Local ncs	0.13215	0.0501
77	153	A	X-RAY DIFFRACTION	Local ncs	0.16085	0.05009
77	154	A	X-RAY DIFFRACTION	Local ncs	0.16085	0.05009
78	155	A	X-RAY DIFFRACTION	Local ncs	0.14771	0.05008
78	156	A	X-RAY DIFFRACTION	Local ncs	0.14771	0.05008
79	157	A	X-RAY DIFFRACTION	Local ncs	0.16209	0.05007
79	158	A	X-RAY DIFFRACTION	Local ncs	0.16209	0.05007
80	159	A	X-RAY DIFFRACTION	Local ncs	0.1098	0.0501
80	160	A	X-RAY DIFFRACTION	Local ncs	0.1098	0.0501
81	161	A	X-RAY DIFFRACTION	Local ncs	0.15084	0.05009
81	162	A	X-RAY DIFFRACTION	Local ncs	0.15084	0.05009
82	163	A	X-RAY DIFFRACTION	Local ncs	0.13055	0.05009
82	164	A	X-RAY DIFFRACTION	Local ncs	0.13055	0.05009
83	165	A	X-RAY DIFFRACTION	Local ncs	0.18678	0.05007
83	166	A	X-RAY DIFFRACTION	Local ncs	0.18678	0.05007
84	167	A	X-RAY DIFFRACTION	Local ncs	0.14229	0.0501
84	168	A	X-RAY DIFFRACTION	Local ncs	0.14229	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
3.994-4.098	0.412	147	0.373	7897	0.374	8649	0.881	0.896	93.005	0.372
4.098-4.21	0.41	141	0.377	8027	0.378	8248	0.778	0.823	99.0301	0.377
4.21-4.331	0.4	102	0.356	8041	0.357	8211	0.866	0.874	99.1718	0.357
4.331-4.464	0.37	130	0.351	7656	0.351	7866	0.899	0.908	98.983	0.353
4.464-4.61	0.424	107	0.369	7494	0.37	7656	0.861	0.898	99.2816	0.37
4.61-4.771	0.385	124	0.381	7174	0.381	7353	0.888	0.882	99.252	0.382
4.771-4.95	0.385	119	0.395	6982	0.395	7144	0.878	0.881	99.3981	0.392
4.95-5.15	0.39	126	0.404	6764	0.404	6938	0.872	0.874	99.3082	0.404
5.15-5.378	0.405	110	0.406	6385	0.406	6544	0.856	0.874	99.2512	0.405
5.378-5.639	0.452	92	0.406	6161	0.407	6286	0.845	0.877	99.475	0.404
5.639-5.941	0.502	79	0.426	5944	0.427	6058	0.828	0.861	99.4222	0.428
5.941-6.298	0.428	94	0.438	5570	0.437	5692	0.813	0.853	99.5081	0.438
6.298-6.729	0.444	98	0.438	5202	0.438	5322	0.803	0.829	99.5866	0.444
6.729-7.262	0.488	75	0.445	4878	0.445	4982	0.799	0.843	99.4179	0.451
7.262-7.945	0.557	101	0.475	4470	0.477	4584	0.769	0.824	99.7164	0.489
7.945-8.866	0.493	58	0.481	4116	0.481	4190	0.845	0.842	99.6181	0.47
8.866-10.207	0.566	68	0.484	3629	0.486	3706	0.752	0.837	99.7572	0.465
10.207-12.426	0.432	59	0.476	3048	0.475	3114	0.874	0.856	99.7752	0.453
12.426-17.266	0.554	60	0.529	2400	0.529	2466	0.8	0.817	99.7567	0.499
17.266-65.604	0.483	28	0.669	1420	0.665	1452	0.872	0.686	99.7245	0.637