PDB-3cfk: Crystal structure of catalytic elimination antibody 34E4, triclin...

Basic information

• Entry: Database: PDB / ID: 3cfk
• Title: Crystal structure of catalytic elimination antibody 34E4, triclinic crystal form
• Components: (CATALYTIC ANTIBODY FAB 34E4 ...) x 2
• Keywords: IMMUNE SYSTEM / IMMUNOGLOBULIN / CATALYTIC ANTIBODY / CHIMERIC FAB / APO FORM / PROTON TRANSFER / CONFORMATIONAL CHANGE / CHIMERA / Immunoglobulin domain / Immunoglobulin V region

Function / homology

Function:

immunoglobulin complex / adaptive immune response / immune response / extracellular space / metal ion binding / plasma membrane

Domain/homology:

: / : / Immunoglobulin V-Type / Immunoglobulin V-set domain / Immunoglobulin V-set domain / Immunoglobulin subtype / Immunoglobulin / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / Mainly Beta

Component:

: / Ig-like domain-containing protein / Ig-like domain-containing protein / Ig-like domain-containing protein

• Biological species: Mus musculus (house mouse); Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
• Authors: Debler, E.W. / Wilson, I.A.
• Citation: Journal: J.Biol.Chem. / Year: 2008; Title: Conformational isomerism can limit antibody catalysis.; Authors: Debler, E.W. / Muller, R. / Hilvert, D. / Wilson, I.A.

History

Deposition	Mar 4, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 15, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Non-polymer description / Version format compliance
Revision 1.2	Jul 19, 2017	Group: Database references / Source and taxonomy / Structure summary Category: entity / entity_src_gen / struct_ref / struct_ref_seq / struct_ref_seq_dif Item: _entity.details / _entity.pdbx_description
Revision 1.3	Aug 30, 2023	Group: Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4	Oct 30, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Assembly

Deposited unit

L: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

H: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

A: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

B: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

C: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

D: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

E: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

F: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

G: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

I: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

J: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

K: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

M: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

N: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

O: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

P: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

hetero molecules

Summary:

• 387 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	387,019	43
Polymers	383,685	16
Non-polymers	3,334	27
Water	4,990	277

1

L: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

H: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

hetero molecules

Summary:

• defined by author&software
• 48.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,298	5
Polymers	47,961	2
Non-polymers	337	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4030 Å2
ΔGint	21 kcal/mol
Surface area	20800 Å2
Method	PISA

2

A: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

B: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

hetero molecules

Summary:

• defined by author&software
• 48.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,390	6
Polymers	47,961	2
Non-polymers	429	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4100 Å2
ΔGint	16 kcal/mol
Surface area	21100 Å2
Method	PISA

3

C: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

D: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

hetero molecules

Summary:

• defined by author&software
• 48.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,523	7
Polymers	47,961	2
Non-polymers	562	5
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4190 Å2
ΔGint	21.4 kcal/mol
Surface area	20670 Å2
Method	PISA

4

E: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

F: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

hetero molecules

Summary:

• defined by author&software
• 48.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,278	5
Polymers	47,961	2
Non-polymers	317	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4000 Å2
ΔGint	20.4 kcal/mol
Surface area	20960 Å2
Method	PISA

5

G: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

I: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

hetero molecules

Summary:

• defined by author&software
• 48.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,410	6
Polymers	47,961	2
Non-polymers	450	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4110 Å2
ΔGint	20.9 kcal/mol
Surface area	20890 Å2
Method	PISA

6

J: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

K: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

hetero molecules

Summary:

• defined by author&software
• 48.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,410	6
Polymers	47,961	2
Non-polymers	450	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4140 Å2
ΔGint	21.3 kcal/mol
Surface area	20720 Å2
Method	PISA

7

M: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

N: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

hetero molecules

Summary:

• defined by author&software
• 48.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,355	4
Polymers	47,961	2
Non-polymers	395	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4040 Å2
ΔGint	16.8 kcal/mol
Surface area	21260 Å2
Method	PISA

8

O: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

P: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

hetero molecules

Summary:

• defined by author&software
• 48.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,355	4
Polymers	47,961	2
Non-polymers	395	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4250 Å2
ΔGint	17.2 kcal/mol
Surface area	21240 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	81.069, 106.299, 116.109
Angle α, β, γ (deg.)	89.89, 90.04, 89.48
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	L
2	1	A
3	1	C
4	1	E
5	1	G
6	1	J
7	1	M
8	1	O
1	2	L
2	2	A
3	2	C
4	2	E
5	2	G
6	2	M
7	2	O
1	3	L
2	3	A
3	3	C
4	3	E
5	3	G
6	3	J
7	3	M
8	3	O
1	4	L
2	4	A
3	4	C
4	4	E
5	4	G
6	4	J
7	4	M
8	4	O
1	5	L
2	5	A
3	5	C
4	5	E
5	5	G
6	5	J
7	5	M
8	5	O
1	6	L
2	6	A
3	6	E
4	6	G
1	7	L
2	7	A
3	7	C
4	7	E
5	7	G
6	7	J
7	7	M
8	7	O
1	8	L
2	8	A
3	8	C
4	8	E
5	8	G
6	8	J
7	8	M
8	8	O
1	9	L
2	9	C
3	9	E
4	9	G
5	9	J
6	9	M
7	9	O
1	10	L
2	10	A
3	10	C
4	10	E
5	10	G
6	10	J
7	10	M
8	10	O
1	11	L
2	11	A
3	11	C
4	11	E
5	11	G
6	11	J
7	11	M
8	11	O
1	12	L
2	12	A
3	12	C
4	12	E
5	12	G
6	12	J
7	12	M
8	12	O
1	13	L
2	13	A
3	13	C
4	13	E
5	13	G
6	13	J
7	13	M
8	13	O
1	14	H
2	14	B
3	14	D
4	14	F
5	14	I
6	14	K
7	14	N
8	14	P
1	15	H
2	15	B
3	15	D
4	15	F
5	15	I
6	15	K
7	15	N
8	15	P
1	16	H
2	16	B
3	16	D
4	16	F
5	16	I
6	16	K
7	16	N
8	16	P
1	17	H
2	17	B
3	17	D
4	17	F
5	17	I
6	17	K
7	17	N
8	17	P
1	18	H
2	18	B
3	18	D
4	18	F
5	18	I
6	18	K
7	18	N
8	18	P
1	19	H
2	19	B
3	19	D
4	19	F
5	19	I
6	19	K
7	19	N
8	19	P
1	20	B
2	20	F
3	20	I
4	20	K
5	20	N
6	20	P
1	21	H
2	21	B
3	21	F
4	21	I
5	21	K
6	21	N
7	21	P
1	22	H
2	22	B
3	22	D
4	22	F
5	22	I
6	22	K
7	22	N
8	22	P
1	23	H
2	23	B
3	23	D
4	23	F
5	23	I
6	23	K
7	23	N
8	23	P
1	24	H
2	24	B
3	24	D
4	24	F
5	24	I
6	24	K
7	24	N
8	24	P
1	25	L
2	25	A
3	25	C
4	25	E
5	25	G
6	25	J
7	25	M
8	25	O
1	26	L
2	26	A
3	26	C
4	26	E
5	26	G
6	26	J
7	26	M
8	26	O
1	27	L
2	27	A
3	27	C
4	27	E
5	27	G
6	27	J
7	27	M
8	27	O
1	28	L
2	28	A
3	28	C
4	28	E
5	28	G
6	28	J
7	28	M
8	28	O

NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	VAL	VAL	LYS	LYS	1	L	A	3 - 39	3 - 41
2	1	VAL	VAL	LYS	LYS	1	A	C	3 - 39	3 - 41
3	1	VAL	VAL	LYS	LYS	1	C	E	3 - 39	3 - 41
4	1	VAL	VAL	LYS	LYS	1	E	G	3 - 39	3 - 41
5	1	VAL	VAL	LYS	LYS	1	G	I	3 - 39	3 - 41
6	1	VAL	VAL	LYS	LYS	1	J	K	3 - 39	3 - 41
7	1	VAL	VAL	LYS	LYS	1	M	M	3 - 39	3 - 41
8	1	VAL	VAL	LYS	LYS	1	O	O	3 - 39	3 - 41
1	2	PRO	PRO	PRO	PRO	1	L	A	40	42
2	2	PRO	PRO	PRO	PRO	1	A	C	40	42
3	2	PRO	PRO	PRO	PRO	1	C	E	40	42
4	2	PRO	PRO	PRO	PRO	1	E	G	40	42
5	2	PRO	PRO	PRO	PRO	1	G	I	40	42
6	2	PRO	PRO	PRO	PRO	1	M	M	40	42
7	2	PRO	PRO	PRO	PRO	1	O	O	40	42
1	3	ASP	ASP	LEU	LEU	1	L	A	41 - 43	43 - 45
2	3	ASP	ASP	LEU	LEU	1	A	C	41 - 43	43 - 45
3	3	ASP	ASP	LEU	LEU	1	C	E	41 - 43	43 - 45
4	3	ASP	ASP	LEU	LEU	1	E	G	41 - 43	43 - 45
5	3	ASP	ASP	LEU	LEU	1	G	I	41 - 43	43 - 45
6	3	ASP	ASP	LEU	LEU	1	J	K	41 - 43	43 - 45
7	3	ASP	ASP	LEU	LEU	1	M	M	41 - 43	43 - 45
8	3	ASP	ASP	LEU	LEU	1	O	O	41 - 43	43 - 45
1	4	PHE	PHE	PHE	PHE	3	L	A	44	46
2	4	PHE	PHE	PHE	PHE	3	A	C	44	46
3	4	PHE	PHE	PHE	PHE	3	C	E	44	46
4	4	PHE	PHE	PHE	PHE	3	E	G	44	46
5	4	PHE	PHE	PHE	PHE	3	G	I	44	46
6	4	PHE	PHE	PHE	PHE	3	J	K	44	46
7	4	PHE	PHE	PHE	PHE	3	M	M	44	46
8	4	PHE	PHE	PHE	PHE	3	O	O	44	46
1	5	THR	THR	LEU	LEU	1	L	A	45 - 66	47 - 68
2	5	THR	THR	LEU	LEU	1	A	C	45 - 66	47 - 68
3	5	THR	THR	LEU	LEU	1	C	E	45 - 66	47 - 68
4	5	THR	THR	LEU	LEU	1	E	G	45 - 66	47 - 68
5	5	THR	THR	LEU	LEU	1	G	I	45 - 66	47 - 68
6	5	THR	THR	LEU	LEU	1	J	K	45 - 66	47 - 68
7	5	THR	THR	LEU	LEU	1	M	M	45 - 66	47 - 68
8	5	THR	THR	LEU	LEU	1	O	O	45 - 66	47 - 68
1	6	ILE	ILE	ILE	ILE	1	L	A	67	69
2	6	ILE	ILE	ILE	ILE	1	A	C	67	69
3	6	ILE	ILE	ILE	ILE	1	E	G	67	69
4	6	ILE	ILE	ILE	ILE	1	G	I	67	69
1	7	GLY	GLY	THR	THR	1	L	A	68 - 76	70 - 78
2	7	GLY	GLY	THR	THR	1	A	C	68 - 76	70 - 78
3	7	GLY	GLY	THR	THR	1	C	E	68 - 76	70 - 78
4	7	GLY	GLY	THR	THR	1	E	G	68 - 76	70 - 78
5	7	GLY	GLY	THR	THR	1	G	I	68 - 76	70 - 78
6	7	GLY	GLY	THR	THR	1	J	K	68 - 76	70 - 78
7	7	GLY	GLY	THR	THR	1	M	M	68 - 76	70 - 78
8	7	GLY	GLY	THR	THR	1	O	O	68 - 76	70 - 78
1	8	VAL	VAL	LYS	LYS	1	L	A	97 - 107	99 - 109
2	8	VAL	VAL	LYS	LYS	1	A	C	97 - 107	99 - 109
3	8	VAL	VAL	LYS	LYS	1	C	E	97 - 107	99 - 109
4	8	VAL	VAL	LYS	LYS	1	E	G	97 - 107	99 - 109
5	8	VAL	VAL	LYS	LYS	1	G	I	97 - 107	99 - 109
6	8	VAL	VAL	LYS	LYS	1	J	K	97 - 107	99 - 109
7	8	VAL	VAL	LYS	LYS	1	M	M	97 - 107	99 - 109
8	8	VAL	VAL	LYS	LYS	1	O	O	97 - 107	99 - 109
1	9	ARG	ARG	ARG	ARG	1	L	A	108	110
2	9	ARG	ARG	ARG	ARG	1	C	E	108	110
3	9	ARG	ARG	ARG	ARG	1	E	G	108	110
4	9	ARG	ARG	ARG	ARG	1	G	I	108	110
5	9	ARG	ARG	ARG	ARG	1	J	K	108	110
6	9	ARG	ARG	ARG	ARG	1	M	M	108	110
7	9	ARG	ARG	ARG	ARG	1	O	O	108	110
1	10	THR	THR	ASN	ASN	1	L	A	109 - 138	111 - 140
2	10	THR	THR	ASN	ASN	1	A	C	109 - 138	111 - 140
3	10	THR	THR	ASN	ASN	1	C	E	109 - 138	111 - 140
4	10	THR	THR	ASN	ASN	1	E	G	109 - 138	111 - 140
5	10	THR	THR	ASN	ASN	1	G	I	109 - 138	111 - 140
6	10	THR	THR	ASN	ASN	1	J	K	109 - 138	111 - 140
7	10	THR	THR	ASN	ASN	1	M	M	109 - 138	111 - 140
8	10	THR	THR	ASN	ASN	1	O	O	109 - 138	111 - 140
1	11	TYR	TYR	LYS	LYS	1	L	A	140 - 149	142 - 151
2	11	TYR	TYR	LYS	LYS	1	A	C	140 - 149	142 - 151
3	11	TYR	TYR	LYS	LYS	1	C	E	140 - 149	142 - 151
4	11	TYR	TYR	LYS	LYS	1	E	G	140 - 149	142 - 151
5	11	TYR	TYR	LYS	LYS	1	G	I	140 - 149	142 - 151
6	11	TYR	TYR	LYS	LYS	1	J	K	140 - 149	142 - 151
7	11	TYR	TYR	LYS	LYS	1	M	M	140 - 149	142 - 151
8	11	TYR	TYR	LYS	LYS	1	O	O	140 - 149	142 - 151
1	12	LEU	LEU	LEU	LEU	3	L	A	154	156
2	12	LEU	LEU	LEU	LEU	3	A	C	154	156
3	12	LEU	LEU	LEU	LEU	3	C	E	154	156
4	12	LEU	LEU	LEU	LEU	3	E	G	154	156
5	12	LEU	LEU	LEU	LEU	3	G	I	154	156
6	12	LEU	LEU	LEU	LEU	3	J	K	154	156
7	12	LEU	LEU	LEU	LEU	3	M	M	154	156
8	12	LEU	LEU	LEU	LEU	3	O	O	154	156
1	13	GLN	GLN	GLU	GLU	1	L	A	155 - 213	157 - 215
2	13	GLN	GLN	GLU	GLU	1	A	C	155 - 213	157 - 215
3	13	GLN	GLN	GLU	GLU	1	C	E	155 - 213	157 - 215
4	13	GLN	GLN	GLU	GLU	1	E	G	155 - 213	157 - 215
5	13	GLN	GLN	GLU	GLU	1	G	I	155 - 213	157 - 215
6	13	GLN	GLN	GLU	GLU	1	J	K	155 - 213	157 - 215
7	13	GLN	GLN	GLU	GLU	1	M	M	155 - 213	157 - 215
8	13	GLN	GLN	GLU	GLU	1	O	O	155 - 213	157 - 215
1	14	LYS	LYS	ARG	ARG	1	H	B	3 - 31	3 - 31
2	14	LYS	LYS	ARG	ARG	1	B	D	3 - 31	3 - 31
3	14	LYS	LYS	ARG	ARG	1	D	F	3 - 31	3 - 31
4	14	LYS	LYS	ARG	ARG	1	F	H	3 - 31	3 - 31
5	14	LYS	LYS	ARG	ARG	1	I	J	3 - 31	3 - 31
6	14	LYS	LYS	ARG	ARG	1	K	L	3 - 31	3 - 31
7	14	LYS	LYS	ARG	ARG	1	N	N	3 - 31	3 - 31
8	14	LYS	LYS	ARG	ARG	1	P	P	3 - 31	3 - 31
1	15	TYR	TYR	TYR	TYR	3	H	B	32	32
2	15	TYR	TYR	TYR	TYR	3	B	D	32	32
3	15	TYR	TYR	TYR	TYR	3	D	F	32	32
4	15	TYR	TYR	TYR	TYR	3	F	H	32	32
5	15	TYR	TYR	TYR	TYR	3	I	J	32	32
6	15	TYR	TYR	TYR	TYR	3	K	L	32	32
7	15	TYR	TYR	TYR	TYR	3	N	N	32	32
8	15	TYR	TYR	TYR	TYR	3	P	P	32	32
1	16	TRP	TRP	ASP	ASP	1	H	B	33 - 53	33 - 54
2	16	TRP	TRP	ASP	ASP	1	B	D	33 - 53	33 - 54
3	16	TRP	TRP	ASP	ASP	1	D	F	33 - 53	33 - 54
4	16	TRP	TRP	ASP	ASP	1	F	H	33 - 53	33 - 54
5	16	TRP	TRP	ASP	ASP	1	I	J	33 - 53	33 - 54
6	16	TRP	TRP	ASP	ASP	1	K	L	33 - 53	33 - 54
7	16	TRP	TRP	ASP	ASP	1	N	N	33 - 53	33 - 54
8	16	TRP	TRP	ASP	ASP	1	P	P	33 - 53	33 - 54
1	17	SER	SER	SER	SER	3	H	B	54	55
2	17	SER	SER	SER	SER	3	B	D	54	55
3	17	SER	SER	SER	SER	3	D	F	54	55
4	17	SER	SER	SER	SER	3	F	H	54	55
5	17	SER	SER	SER	SER	3	I	J	54	55
6	17	SER	SER	SER	SER	3	K	L	54	55
7	17	SER	SER	SER	SER	3	N	N	54	55
8	17	SER	SER	SER	SER	3	P	P	54	55
1	18	ARG	ARG	TYR	TYR	1	H	B	55 - 59	56 - 60
2	18	ARG	ARG	TYR	TYR	1	B	D	55 - 59	56 - 60
3	18	ARG	ARG	TYR	TYR	1	D	F	55 - 59	56 - 60
4	18	ARG	ARG	TYR	TYR	1	F	H	55 - 59	56 - 60
5	18	ARG	ARG	TYR	TYR	1	I	J	55 - 59	56 - 60
6	18	ARG	ARG	TYR	TYR	1	K	L	55 - 59	56 - 60
7	18	ARG	ARG	TYR	TYR	1	N	N	55 - 59	56 - 60
8	18	ARG	ARG	TYR	TYR	1	P	P	55 - 59	56 - 60
1	19	ILE	ILE	ARG	ARG	1	H	B	68 - 94	69 - 98
2	19	ILE	ILE	ARG	ARG	1	B	D	68 - 94	69 - 98
3	19	ILE	ILE	ARG	ARG	1	D	F	68 - 94	69 - 98
4	19	ILE	ILE	ARG	ARG	1	F	H	68 - 94	69 - 98
5	19	ILE	ILE	ARG	ARG	1	I	J	68 - 94	69 - 98
6	19	ILE	ILE	ARG	ARG	1	K	L	68 - 94	69 - 98
7	19	ILE	ILE	ARG	ARG	1	N	N	68 - 94	69 - 98
8	19	ILE	ILE	ARG	ARG	1	P	P	68 - 94	69 - 98
1	20	ASP	ASP	TYR	TYR	1	B	D	98 - 100	102 - 104
2	20	ASP	ASP	TYR	TYR	1	F	H	98 - 100	102 - 104
3	20	ASP	ASP	TYR	TYR	1	I	J	98 - 100	102 - 104
4	20	ASP	ASP	TYR	TYR	1	K	L	98 - 100	102 - 104
5	20	ASP	ASP	TYR	TYR	1	N	N	98 - 100	102 - 104
6	20	ASP	ASP	TYR	TYR	1	P	P	98 - 100	102 - 104
1	21	TYR	TYR	SER	SER	1	H	B	100 - 113	104 - 123
2	21	TYR	TYR	SER	SER	1	B	D	100 - 113	104 - 123
3	21	TYR	TYR	SER	SER	1	F	H	100 - 113	104 - 123
4	21	TYR	TYR	SER	SER	1	I	J	100 - 113	104 - 123
5	21	TYR	TYR	SER	SER	1	K	L	100 - 113	104 - 123
6	21	TYR	TYR	SER	SER	1	N	N	100 - 113	104 - 123
7	21	TYR	TYR	SER	SER	1	P	P	100 - 113	104 - 123
1	22	ALA	ALA	THR	THR	1	H	B	114 - 173	124 - 175
2	22	ALA	ALA	THR	THR	1	B	D	114 - 173	124 - 175
3	22	ALA	ALA	THR	THR	1	D	F	114 - 173	124 - 175
4	22	ALA	ALA	THR	THR	1	F	H	114 - 173	124 - 175
5	22	ALA	ALA	THR	THR	1	I	J	114 - 173	124 - 175
6	22	ALA	ALA	THR	THR	1	K	L	114 - 173	124 - 175
7	22	ALA	ALA	THR	THR	1	N	N	114 - 173	124 - 175
8	22	ALA	ALA	THR	THR	1	P	P	114 - 173	124 - 175
1	23	PHE	PHE	PHE	PHE	3	H	B	174	176
2	23	PHE	PHE	PHE	PHE	3	B	D	174	176
3	23	PHE	PHE	PHE	PHE	3	D	F	174	176
4	23	PHE	PHE	PHE	PHE	3	F	H	174	176
5	23	PHE	PHE	PHE	PHE	3	I	J	174	176
6	23	PHE	PHE	PHE	PHE	3	K	L	174	176
7	23	PHE	PHE	PHE	PHE	3	N	N	174	176
8	23	PHE	PHE	PHE	PHE	3	P	P	174	176
1	24	PRO	PRO	VAL	VAL	1	H	B	175 - 223	177 - 221
2	24	PRO	PRO	VAL	VAL	1	B	D	175 - 223	177 - 221
3	24	PRO	PRO	VAL	VAL	1	D	F	175 - 223	177 - 221
4	24	PRO	PRO	VAL	VAL	1	F	H	175 - 223	177 - 221
5	24	PRO	PRO	VAL	VAL	1	I	J	175 - 223	177 - 221
6	24	PRO	PRO	VAL	VAL	1	K	L	175 - 223	177 - 221
7	24	PRO	PRO	VAL	VAL	1	N	N	175 - 223	177 - 221
8	24	PRO	PRO	VAL	VAL	1	P	P	175 - 223	177 - 221
1	25	GLY	GLY	GLN	GLN	3	L	A	77 - 79	79 - 81
2	25	GLY	GLY	GLN	GLN	3	A	C	77 - 79	79 - 81
3	25	GLY	GLY	GLN	GLN	3	C	E	77 - 79	79 - 81
4	25	GLY	GLY	GLN	GLN	3	E	G	77 - 79	79 - 81
5	25	GLY	GLY	GLN	GLN	3	G	I	77 - 79	79 - 81
6	25	GLY	GLY	GLN	GLN	3	J	K	77 - 79	79 - 81
7	25	GLY	GLY	GLN	GLN	3	M	M	77 - 79	79 - 81
8	25	GLY	GLY	GLN	GLN	3	O	O	77 - 79	79 - 81
1	26	THR	THR	ALA	ALA	1	L	A	80 - 89	82 - 91
2	26	THR	THR	ALA	ALA	1	A	C	80 - 89	82 - 91
3	26	THR	THR	ALA	ALA	1	C	E	80 - 89	82 - 91
4	26	THR	THR	ALA	ALA	1	E	G	80 - 89	82 - 91
5	26	THR	THR	ALA	ALA	1	G	I	80 - 89	82 - 91
6	26	THR	THR	ALA	ALA	1	J	K	80 - 89	82 - 91
7	26	THR	THR	ALA	ALA	1	M	M	80 - 89	82 - 91
8	26	THR	THR	ALA	ALA	1	O	O	80 - 89	82 - 91
1	27	VAL	VAL	VAL	VAL	3	L	A	150	152
2	27	VAL	VAL	VAL	VAL	3	A	C	150	152
3	27	VAL	VAL	VAL	VAL	3	C	E	150	152
4	27	VAL	VAL	VAL	VAL	3	E	G	150	152
5	27	VAL	VAL	VAL	VAL	3	G	I	150	152
6	27	VAL	VAL	VAL	VAL	3	J	K	150	152
7	27	VAL	VAL	VAL	VAL	3	M	M	150	152
8	27	VAL	VAL	VAL	VAL	3	O	O	150	152
1	28	ASP	ASP	ALA	ALA	1	L	A	151 - 153	153 - 155
2	28	ASP	ASP	ALA	ALA	1	A	C	151 - 153	153 - 155
3	28	ASP	ASP	ALA	ALA	1	C	E	151 - 153	153 - 155
4	28	ASP	ASP	ALA	ALA	1	E	G	151 - 153	153 - 155
5	28	ASP	ASP	ALA	ALA	1	G	I	151 - 153	153 - 155
6	28	ASP	ASP	ALA	ALA	1	J	K	151 - 153	153 - 155
7	28	ASP	ASP	ALA	ALA	1	M	M	151 - 153	153 - 155
8	28	ASP	ASP	ALA	ALA	1	O	O	151 - 153	153 - 155

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

Components

Antibody , 2 types, 16 molecules L A C E G J M O H B D F I K N P

#1: Antibody

L A C E G J M O
CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN,Uncharacterized protein

Details:

Mass: 23258.826 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Details: FUSION PROTEIN OF THE VARIABLE DOMAIN from mouse (RESIDUES 1-107) AND THE CONSTANT DOMAIN from human (UNP RESIDUES 131-239)
Source: (gene. exp.) Mus musculus (house mouse), (gene. exp.) Homo sapiens (human)
Genus: Mus, Homo / Species: , / Plasmid: P4XH-M13 / Production host: Escherichia coli (E. coli) / Strain (production host): TOPP2 / References: UniProt: Q8TCD0

#2: Antibody

H B D F I K N P
CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN,Uncharacterized protein

Details:

Mass: 24701.814 Da / Num. of mol.: 8 / Mutation: H108S
Source method: isolated from a genetically manipulated source
Details: FUSION PROTEIN OF THE VARIABLE DOMAIN from mouse(RESIDUES 1-113) AND THE CONSTANT DOMAIN from human (UNP RESIDUES 133-246)
Source: (gene. exp.) Mus musculus (house mouse), (gene. exp.) Homo sapiens (human)
Genus: Mus, Homo / Species: , / Plasmid: P4XH-M13 / Production host: Escherichia coli (E. coli) / Strain (production host): TOPP2 / References: UniProt: A8K008, UniProt: Q6N089*PLUS

Non-polymers , 4 types, 304 molecules

#3: Chemical

L-301 L-319 L-323 A-317 A-318 B-306 C-308 C-309 C-310 D-311 D-312 E-314 E-322 G-307 G-315 G-320 G-321 J-302 J-303 J-316 ...
ChemComp-CD / CADMIUM ION

Details:

Mass: 112.411 Da / Num. of mol.: 23 / Source method: obtained synthetically / Formula: Cd

#4: Chemical

A-402 E-403 ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃

#5: Chemical

M-501 O-502 ChemComp-B3P / 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL

Details:

Mass: 282.334 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₁H₂₆N₂O₆ / Comment: pH buffer*YM

#6: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 277 / Source method: isolated from a natural source / Formula: H₂O

Details

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.63 ų/Da / Density % sol: 53.21 %
• Crystal grow: pH: 6.7 ; Details: 33% PEG 2000, 0.2M CDCL2, 0.1M BIS- TRIS-PROPANE, PH 6.7, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K, pH 6.70

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 0.97946
• Detector: Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Mar 24, 2006 / Details: FLAT COLLIMATING MIRROR, TOROID FOCUSING MIRROR
• Radiation: Monochromator: DOUBLE CRYSTAL MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97946 Å / Relative weight: 1
• Reflection: Resolution: 2.6→50 Å / Num. obs: 112380 / % possible obs: 95.3 % / Observed criterion σ(I): 0 / Redundancy: 1.6 % / B_iso Wilson estimate: 62.1 Ų / R_sym value: 0.064 / Net I/σ(I): 11.25
• Reflection shell: Resolution: 2.6→2.66 Å / Redundancy: 1.5 % / Mean I/σ(I) obs: 1.5 / R_sym value: 0.465 / % possible all: 94.7

Processing

Software

Name	Version	Classification
PHASER		phasing
REFMAC	5.2.0019	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1Y0L

1y0l

Resolution: 2.6→41.67 Å / Cor.coef. F_o:F_c: 0.931 / Cor.coef. F_o:F_c free: 0.915 / SU B: 25.05 / SU ML: 0.255 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.331 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.244	5643	5 %	RANDOM
Rwork	0.221	-	-	-
obs	0.222	106731	94.5 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 48.73 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.28 Å2	0.27 Å2	-0.14 Å2
2-	-	-1.22 Å2	-0.2 Å2
3-	-	-	1.49 Å2

Refinement step

Cycle: LAST / Resolution: 2.6→41.67 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26768	0	73	277	27118

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	27470
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.02	18374
X-RAY DIFFRACTION	r_angle_refined_deg	1.295	1.959	37392
X-RAY DIFFRACTION	r_angle_other_deg	0.955	3.003	44912
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.545	5	3496
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.915	24.222	1080
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.775	15	4424
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.367	15	120
X-RAY DIFFRACTION	r_chiral_restr	0.073	0.2	4236
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	30596
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	5412
X-RAY DIFFRACTION	r_nbd_refined	0.206	0.2	4241
X-RAY DIFFRACTION	r_nbd_other	0.202	0.2	17362
X-RAY DIFFRACTION	r_nbtor_refined	0.181	0.2	12758
X-RAY DIFFRACTION	r_nbtor_other	0.088	0.2	15581
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.193	0.2	645
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.088	0.2	1
X-RAY DIFFRACTION	r_metal_ion_refined	0.225	0.2	12
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.331	0.2	61
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.413	0.2	138
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.359	0.2	27
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined	0.044	0.2	2
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.317	1.5	22307
X-RAY DIFFRACTION	r_mcbond_other	0.1	1.5	7112
X-RAY DIFFRACTION	r_mcangle_it	0.416	2	28216
X-RAY DIFFRACTION	r_scbond_it	0.666	3	12018
X-RAY DIFFRACTION	r_scangle_it	0.937	4.5	9176
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	L	460	tight positional	0.03	0.05
1	2	A	460	tight positional	0.03	0.05
1	3	C	460	tight positional	0.03	0.05
1	4	E	460	tight positional	0.03	0.05
1	5	G	460	tight positional	0.03	0.05
1	6	J	460	tight positional	0.03	0.05
1	7	M	460	tight positional	0.03	0.05
1	8	O	460	tight positional	0.03	0.05
2	1	L	14	tight positional	0.01	0.05
2	2	A	14	tight positional	0.01	0.05
2	3	C	14	tight positional	0.01	0.05
2	4	E	14	tight positional	0.01	0.05
2	5	G	14	tight positional	0.02	0.05
2	6	M	14	tight positional	0.01	0.05
2	7	O	14	tight positional	0.02	0.05
3	1	L	41	tight positional	0.02	0.05
3	2	A	41	tight positional	0.02	0.05
3	3	C	41	tight positional	0.02	0.05
3	4	E	41	tight positional	0.02	0.05
3	5	G	41	tight positional	0.02	0.05
3	6	J	41	tight positional	0.03	0.05
3	7	M	41	tight positional	0.02	0.05
3	8	O	41	tight positional	0.02	0.05
4	1	L	6	tight positional	0.01	0.05
4	2	A	6	tight positional	0.02	0.05
4	3	C	6	tight positional	0.02	0.05
4	4	E	6	tight positional	0.02	0.05
4	5	G	6	tight positional	0.01	0.05
4	6	J	6	tight positional	0.02	0.05
4	7	M	6	tight positional	0.01	0.05
4	8	O	6	tight positional	0.01	0.05
5	1	L	265	tight positional	0.02	0.05
5	2	A	265	tight positional	0.03	0.05
5	3	C	265	tight positional	0.02	0.05
5	4	E	265	tight positional	0.02	0.05
5	5	G	265	tight positional	0.03	0.05
5	6	J	265	tight positional	0.02	0.05
5	7	M	265	tight positional	0.02	0.05
5	8	O	265	tight positional	0.02	0.05
6	1	L	13	tight positional	0.01	0.05
6	2	A	13	tight positional	0.01	0.05
6	3	E	13	tight positional	0.01	0.05
6	4	G	13	tight positional	0.01	0.05
7	1	L	103	tight positional	0.03	0.05
7	2	A	103	tight positional	0.02	0.05
7	3	C	103	tight positional	0.03	0.05
7	4	E	103	tight positional	0.02	0.05
7	5	G	103	tight positional	0.03	0.05
7	6	J	103	tight positional	0.03	0.05
7	7	M	103	tight positional	0.03	0.05
7	8	O	103	tight positional	0.03	0.05
8	1	L	140	tight positional	0.02	0.05
8	2	A	140	tight positional	0.03	0.05
8	3	C	140	tight positional	0.02	0.05
8	4	E	140	tight positional	0.02	0.05
8	5	G	140	tight positional	0.02	0.05
8	6	J	140	tight positional	0.02	0.05
8	7	M	140	tight positional	0.02	0.05
8	8	O	140	tight positional	0.02	0.05
9	1	L	24	tight positional	0.02	0.05
9	2	C	24	tight positional	0.02	0.05
9	3	E	24	tight positional	0.02	0.05
9	4	G	24	tight positional	0.01	0.05
9	5	J	24	tight positional	0.01	0.05
9	6	M	24	tight positional	0.02	0.05
9	7	O	24	tight positional	0.01	0.05
10	1	L	358	tight positional	0.03	0.05
10	2	A	358	tight positional	0.03	0.05
10	3	C	358	tight positional	0.03	0.05
10	4	E	358	tight positional	0.03	0.05
10	5	G	358	tight positional	0.03	0.05
10	6	J	358	tight positional	0.03	0.05
10	7	M	358	tight positional	0.13	0.05
10	8	O	358	tight positional	0.03	0.05
11	1	L	167	tight positional	0.02	0.05
11	2	A	167	tight positional	0.02	0.05
11	3	C	167	tight positional	0.02	0.05
11	4	E	167	tight positional	0.02	0.05
11	5	G	167	tight positional	0.02	0.05
11	6	J	167	tight positional	0.03	0.05
11	7	M	167	tight positional	0.02	0.05
11	8	O	167	tight positional	0.03	0.05
12	1	L	6	tight positional	0.03	0.05
12	2	A	6	tight positional	0.01	0.05
12	3	C	6	tight positional	0.02	0.05
12	4	E	6	tight positional	0.01	0.05
12	5	G	6	tight positional	0.01	0.05
12	6	J	6	tight positional	0.01	0.05
12	7	M	6	tight positional	0.01	0.05
12	8	O	6	tight positional	0.01	0.05
13	1	L	759	tight positional	0.03	0.05
13	2	A	759	tight positional	0.03	0.05
13	3	C	759	tight positional	0.03	0.05
13	4	E	759	tight positional	0.02	0.05
13	5	G	759	tight positional	0.03	0.05
13	6	J	759	tight positional	0.03	0.05
13	7	M	759	tight positional	0.03	0.05
13	8	O	759	tight positional	0.03	0.05
14	1	H	361	tight positional	0.03	0.05
14	2	B	361	tight positional	0.02	0.05
14	3	D	361	tight positional	0.03	0.05
14	4	F	361	tight positional	0.03	0.05
14	5	I	361	tight positional	0.02	0.05
14	6	K	361	tight positional	0.02	0.05
14	7	N	361	tight positional	0.02	0.05
14	8	P	361	tight positional	0.02	0.05
15	1	H	6	tight positional	0.02	0.05
15	2	B	6	tight positional	0.01	0.05
15	3	D	6	tight positional	0.02	0.05
15	4	F	6	tight positional	0.01	0.05
15	5	I	6	tight positional	0.01	0.05
15	6	K	6	tight positional	0.02	0.05
15	7	N	6	tight positional	0.01	0.05
15	8	P	6	tight positional	0.01	0.05
16	1	H	313	tight positional	0.03	0.05
16	2	B	313	tight positional	0.02	0.05
16	3	D	313	tight positional	0.03	0.05
16	4	F	313	tight positional	0.02	0.05
16	5	I	313	tight positional	0.03	0.05
16	6	K	313	tight positional	0.02	0.05
16	7	N	313	tight positional	0.02	0.05
16	8	P	313	tight positional	0.02	0.05
17	1	H	6	tight positional	0.03	0.05
17	2	B	6	tight positional	0.03	0.05
17	3	D	6	tight positional	0.03	0.05
17	4	F	6	tight positional	0.02	0.05
17	5	I	6	tight positional	0.02	0.05
17	6	K	6	tight positional	0.02	0.05
17	7	N	6	tight positional	0.02	0.05
17	8	P	6	tight positional	0.02	0.05
18	1	H	79	tight positional	0.06	0.05
18	2	B	79	tight positional	0.03	0.05
18	3	D	79	tight positional	0.05	0.05
18	4	F	79	tight positional	0.03	0.05
18	5	I	79	tight positional	0.03	0.05
18	6	K	79	tight positional	0.03	0.05
18	7	N	79	tight positional	0.02	0.05
18	8	P	79	tight positional	0.02	0.05
19	1	H	442	tight positional	0.03	0.05
19	2	B	442	tight positional	0.02	0.05
19	3	D	442	tight positional	0.03	0.05
19	4	F	442	tight positional	0.02	0.05
19	5	I	442	tight positional	0.02	0.05
19	6	K	442	tight positional	0.02	0.05
19	7	N	442	tight positional	0.02	0.05
19	8	P	442	tight positional	0.02	0.05
20	1	B	70	tight positional	0.02	0.05
20	2	F	70	tight positional	0.01	0.05
20	3	I	70	tight positional	0.01	0.05
20	4	K	70	tight positional	0.02	0.05
20	5	N	70	tight positional	0.02	0.05
20	6	P	70	tight positional	0.02	0.05
21	1	H	218	tight positional	0.14	0.05
21	2	B	218	tight positional	0.04	0.05
21	3	F	218	tight positional	0.04	0.05
21	4	I	218	tight positional	0.04	0.05
21	5	K	218	tight positional	0.03	0.05
21	6	N	218	tight positional	0.03	0.05
21	7	P	218	tight positional	0.03	0.05
22	1	H	606	tight positional	0.03	0.05
22	2	B	606	tight positional	0.03	0.05
22	3	D	606	tight positional	0.03	0.05
22	4	F	606	tight positional	0.03	0.05
22	5	I	606	tight positional	0.02	0.05
22	6	K	606	tight positional	0.03	0.05
22	7	N	606	tight positional	0.03	0.05
22	8	P	606	tight positional	0.03	0.05
23	1	H	6	tight positional	0.02	0.05
23	2	B	6	tight positional	0.02	0.05
23	3	D	6	tight positional	0.01	0.05
23	4	F	6	tight positional	0.01	0.05
23	5	I	6	tight positional	0.02	0.05
23	6	K	6	tight positional	0.01	0.05
23	7	N	6	tight positional	0.02	0.05
23	8	P	6	tight positional	0.02	0.05
24	1	H	549	tight positional	0.03	0.05
24	2	B	549	tight positional	0.04	0.05
24	3	D	549	tight positional	0.03	0.05
24	4	F	549	tight positional	0.03	0.05
24	5	I	549	tight positional	0.03	0.05
24	6	K	549	tight positional	0.03	0.05
24	7	N	549	tight positional	0.03	0.05
24	8	P	549	tight positional	0.03	0.05
25	1	L	17	tight positional	0.02	0.05
25	2	A	17	tight positional	0.02	0.05
25	3	C	17	tight positional	0.02	0.05
25	4	E	17	tight positional	0.02	0.05
25	5	G	17	tight positional	0.03	0.05
25	6	J	17	tight positional	0.02	0.05
25	7	M	17	tight positional	0.02	0.05
25	8	O	17	tight positional	0.02	0.05
26	1	L	130	tight positional	0.08	0.05
26	2	A	130	tight positional	0.03	0.05
26	3	C	130	tight positional	0.03	0.05
26	4	E	130	tight positional	0.03	0.05
26	5	G	130	tight positional	0.03	0.05
26	6	J	130	tight positional	0.03	0.05
26	7	M	130	tight positional	0.03	0.05
26	8	O	130	tight positional	0.03	0.05
27	1	L	6	tight positional	0.01	0.05
27	2	A	6	tight positional	0.02	0.05
27	3	C	6	tight positional	0.02	0.05
27	4	E	6	tight positional	0.01	0.05
27	5	G	6	tight positional	0.01	0.05
27	6	J	6	tight positional	0.01	0.05
27	7	M	6	tight positional	0.01	0.05
27	8	O	6	tight positional	0.01	0.05
28	1	L	31	tight positional	0.06	0.05
28	2	A	31	tight positional	0.04	0.05
28	3	C	31	tight positional	0.06	0.05
28	4	E	31	tight positional	0.03	0.05
28	5	G	31	tight positional	0.31	0.05
28	6	J	31	tight positional	0.06	0.05
28	7	M	31	tight positional	0.06	0.05
28	8	O	31	tight positional	0.05	0.05
4	1	L	14	loose positional	0.94	5
4	2	A	14	loose positional	0.94	5
4	3	C	14	loose positional	1.56	5
4	4	E	14	loose positional	0.95	5
4	5	G	14	loose positional	0.94	5
4	6	J	14	loose positional	0.95	5
4	7	M	14	loose positional	1.57	5
4	8	O	14	loose positional	1.55	5
12	1	L	7	loose positional	0.86	5
12	2	A	7	loose positional	0.96	5
12	3	C	7	loose positional	0.8	5
12	4	E	7	loose positional	0.86	5
12	5	G	7	loose positional	0.74	5
12	6	J	7	loose positional	1.13	5
12	7	M	7	loose positional	1.72	5
12	8	O	7	loose positional	1.74	5
15	1	H	14	loose positional	1.89	5
15	2	B	14	loose positional	0.65	5
15	3	D	14	loose positional	1.87	5
15	4	F	14	loose positional	0.62	5
15	5	I	14	loose positional	0.65	5
15	6	K	14	loose positional	0.65	5
15	7	N	14	loose positional	0.63	5
15	8	P	14	loose positional	0.63	5
17	1	H	4	loose positional	0.14	5
17	2	B	4	loose positional	0.04	5
17	3	D	4	loose positional	0.12	5
17	4	F	4	loose positional	0.19	5
17	5	I	4	loose positional	0.06	5
17	6	K	4	loose positional	0.13	5
17	7	N	4	loose positional	0.1	5
17	8	P	4	loose positional	0.16	5
23	1	H	14	loose positional	0.96	5
23	2	B	14	loose positional	0.98	5
23	3	D	14	loose positional	1.57	5
23	4	F	14	loose positional	0.94	5
23	5	I	14	loose positional	1.54	5
23	6	K	14	loose positional	1.56	5
23	7	N	14	loose positional	0.94	5
23	8	P	14	loose positional	0.96	5
25	1	L	12	loose positional	0.22	5
25	2	A	12	loose positional	0.19	5
25	3	C	12	loose positional	0.35	5
25	4	E	12	loose positional	0.25	5
25	5	G	12	loose positional	0.27	5
25	6	J	12	loose positional	0.12	5
25	7	M	12	loose positional	0.27	5
25	8	O	12	loose positional	0.39	5
27	1	L	4	loose positional	0.17	5
27	2	A	4	loose positional	0.21	5
27	3	C	4	loose positional	0.12	5
27	4	E	4	loose positional	0.26	5
27	5	G	4	loose positional	0.16	5
27	6	J	4	loose positional	0.13	5
27	7	M	4	loose positional	0.18	5
27	8	O	4	loose positional	0.08	5
1	1	L	460	tight thermal	0.06	0.5
1	2	A	460	tight thermal	0.07	0.5
1	3	C	460	tight thermal	0.06	0.5
1	4	E	460	tight thermal	0.06	0.5
1	5	G	460	tight thermal	0.06	0.5
1	6	J	460	tight thermal	0.06	0.5
1	7	M	460	tight thermal	0.06	0.5
1	8	O	460	tight thermal	0.07	0.5
2	1	L	14	tight thermal	0.05	0.5
2	2	A	14	tight thermal	0.04	0.5
2	3	C	14	tight thermal	0.06	0.5
2	4	E	14	tight thermal	0.04	0.5
2	5	G	14	tight thermal	0.04	0.5
2	6	M	14	tight thermal	0.05	0.5
2	7	O	14	tight thermal	0.07	0.5
3	1	L	41	tight thermal	0.05	0.5
3	2	A	41	tight thermal	0.06	0.5
3	3	C	41	tight thermal	0.04	0.5
3	4	E	41	tight thermal	0.04	0.5
3	5	G	41	tight thermal	0.07	0.5
3	6	J	41	tight thermal	0.06	0.5
3	7	M	41	tight thermal	0.05	0.5
3	8	O	41	tight thermal	0.06	0.5
4	1	L	6	tight thermal	0.09	0.5
4	2	A	6	tight thermal	0.07	0.5
4	3	C	6	tight thermal	0.07	0.5
4	4	E	6	tight thermal	0.09	0.5
4	5	G	6	tight thermal	0.02	0.5
4	6	J	6	tight thermal	0.08	0.5
4	7	M	6	tight thermal	0.12	0.5
4	8	O	6	tight thermal	0.08	0.5
5	1	L	265	tight thermal	0.05	0.5
5	2	A	265	tight thermal	0.06	0.5
5	3	C	265	tight thermal	0.05	0.5
5	4	E	265	tight thermal	0.07	0.5
5	5	G	265	tight thermal	0.06	0.5
5	6	J	265	tight thermal	0.06	0.5
5	7	M	265	tight thermal	0.06	0.5
5	8	O	265	tight thermal	0.06	0.5
6	1	L	13	tight thermal	0.06	0.5
6	2	A	13	tight thermal	0.06	0.5
6	3	E	13	tight thermal	0.04	0.5
6	4	G	13	tight thermal	0.06	0.5
7	1	L	103	tight thermal	0.06	0.5
7	2	A	103	tight thermal	0.06	0.5
7	3	C	103	tight thermal	0.06	0.5
7	4	E	103	tight thermal	0.06	0.5
7	5	G	103	tight thermal	0.06	0.5
7	6	J	103	tight thermal	0.07	0.5
7	7	M	103	tight thermal	0.06	0.5
7	8	O	103	tight thermal	0.07	0.5
8	1	L	140	tight thermal	0.05	0.5
8	2	A	140	tight thermal	0.06	0.5
8	3	C	140	tight thermal	0.05	0.5
8	4	E	140	tight thermal	0.05	0.5
8	5	G	140	tight thermal	0.06	0.5
8	6	J	140	tight thermal	0.06	0.5
8	7	M	140	tight thermal	0.06	0.5
8	8	O	140	tight thermal	0.06	0.5
9	1	L	24	tight thermal	0.05	0.5
9	2	C	24	tight thermal	0.04	0.5
9	3	E	24	tight thermal	0.07	0.5
9	4	G	24	tight thermal	0.07	0.5
9	5	J	24	tight thermal	0.06	0.5
9	6	M	24	tight thermal	0.04	0.5
9	7	O	24	tight thermal	0.06	0.5
10	1	L	358	tight thermal	0.07	0.5
10	2	A	358	tight thermal	0.06	0.5
10	3	C	358	tight thermal	0.07	0.5
10	4	E	358	tight thermal	0.06	0.5
10	5	G	358	tight thermal	0.07	0.5
10	6	J	358	tight thermal	0.06	0.5
10	7	M	358	tight thermal	0.05	0.5
10	8	O	358	tight thermal	0.06	0.5
11	1	L	167	tight thermal	0.07	0.5
11	2	A	167	tight thermal	0.05	0.5
11	3	C	167	tight thermal	0.07	0.5
11	4	E	167	tight thermal	0.05	0.5
11	5	G	167	tight thermal	0.06	0.5
11	6	J	167	tight thermal	0.06	0.5
11	7	M	167	tight thermal	0.06	0.5
11	8	O	167	tight thermal	0.06	0.5
12	1	L	6	tight thermal	0.03	0.5
12	2	A	6	tight thermal	0.04	0.5
12	3	C	6	tight thermal	0.04	0.5
12	4	E	6	tight thermal	0.04	0.5
12	5	G	6	tight thermal	0.09	0.5
12	6	J	6	tight thermal	0.06	0.5
12	7	M	6	tight thermal	0.05	0.5
12	8	O	6	tight thermal	0.09	0.5
13	1	L	759	tight thermal	0.06	0.5
13	2	A	759	tight thermal	0.06	0.5
13	3	C	759	tight thermal	0.07	0.5
13	4	E	759	tight thermal	0.06	0.5
13	5	G	759	tight thermal	0.07	0.5
13	6	J	759	tight thermal	0.06	0.5
13	7	M	759	tight thermal	0.06	0.5
13	8	O	759	tight thermal	0.05	0.5
14	1	H	361	tight thermal	0.07	0.5
14	2	B	361	tight thermal	0.05	0.5
14	3	D	361	tight thermal	0.06	0.5
14	4	F	361	tight thermal	0.05	0.5
14	5	I	361	tight thermal	0.05	0.5
14	6	K	361	tight thermal	0.05	0.5
14	7	N	361	tight thermal	0.05	0.5
14	8	P	361	tight thermal	0.05	0.5
15	1	H	6	tight thermal	0.05	0.5
15	2	B	6	tight thermal	0.05	0.5
15	3	D	6	tight thermal	0.1	0.5
15	4	F	6	tight thermal	0.02	0.5
15	5	I	6	tight thermal	0.07	0.5
15	6	K	6	tight thermal	0.04	0.5
15	7	N	6	tight thermal	0.06	0.5
15	8	P	6	tight thermal	0.03	0.5
16	1	H	313	tight thermal	0.06	0.5
16	2	B	313	tight thermal	0.06	0.5
16	3	D	313	tight thermal	0.05	0.5
16	4	F	313	tight thermal	0.05	0.5
16	5	I	313	tight thermal	0.05	0.5
16	6	K	313	tight thermal	0.05	0.5
16	7	N	313	tight thermal	0.05	0.5
16	8	P	313	tight thermal	0.05	0.5
17	1	H	6	tight thermal	0.1	0.5
17	2	B	6	tight thermal	0.05	0.5
17	3	D	6	tight thermal	0.09	0.5
17	4	F	6	tight thermal	0.02	0.5
17	5	I	6	tight thermal	0.02	0.5
17	6	K	6	tight thermal	0.07	0.5
17	7	N	6	tight thermal	0.06	0.5
17	8	P	6	tight thermal	0.06	0.5
18	1	H	79	tight thermal	0.07	0.5
18	2	B	79	tight thermal	0.05	0.5
18	3	D	79	tight thermal	0.06	0.5
18	4	F	79	tight thermal	0.05	0.5
18	5	I	79	tight thermal	0.04	0.5
18	6	K	79	tight thermal	0.05	0.5
18	7	N	79	tight thermal	0.04	0.5
18	8	P	79	tight thermal	0.04	0.5
19	1	H	442	tight thermal	0.07	0.5
19	2	B	442	tight thermal	0.06	0.5
19	3	D	442	tight thermal	0.06	0.5
19	4	F	442	tight thermal	0.05	0.5
19	5	I	442	tight thermal	0.05	0.5
19	6	K	442	tight thermal	0.05	0.5
19	7	N	442	tight thermal	0.05	0.5
19	8	P	442	tight thermal	0.05	0.5
20	1	B	70	tight thermal	0.03	0.5
20	2	F	70	tight thermal	0.03	0.5
20	3	I	70	tight thermal	0.03	0.5
20	4	K	70	tight thermal	0.03	0.5
20	5	N	70	tight thermal	0.03	0.5
20	6	P	70	tight thermal	0.02	0.5
21	1	H	218	tight thermal	0.07	0.5
21	2	B	218	tight thermal	0.06	0.5
21	3	F	218	tight thermal	0.05	0.5
21	4	I	218	tight thermal	0.05	0.5
21	5	K	218	tight thermal	0.05	0.5
21	6	N	218	tight thermal	0.05	0.5
21	7	P	218	tight thermal	0.05	0.5
22	1	H	606	tight thermal	0.06	0.5
22	2	B	606	tight thermal	0.06	0.5
22	3	D	606	tight thermal	0.06	0.5
22	4	F	606	tight thermal	0.06	0.5
22	5	I	606	tight thermal	0.06	0.5
22	6	K	606	tight thermal	0.06	0.5
22	7	N	606	tight thermal	0.06	0.5
22	8	P	606	tight thermal	0.06	0.5
23	1	H	6	tight thermal	0.09	0.5
23	2	B	6	tight thermal	0.06	0.5
23	3	D	6	tight thermal	0.07	0.5
23	4	F	6	tight thermal	0.08	0.5
23	5	I	6	tight thermal	0.09	0.5
23	6	K	6	tight thermal	0.05	0.5
23	7	N	6	tight thermal	0.08	0.5
23	8	P	6	tight thermal	0.08	0.5
24	1	H	549	tight thermal	0.07	0.5
24	2	B	549	tight thermal	0.07	0.5
24	3	D	549	tight thermal	0.06	0.5
24	4	F	549	tight thermal	0.06	0.5
24	5	I	549	tight thermal	0.06	0.5
24	6	K	549	tight thermal	0.06	0.5
24	7	N	549	tight thermal	0.06	0.5
24	8	P	549	tight thermal	0.06	0.5
25	1	L	17	tight thermal	0.07	0.5
25	2	A	17	tight thermal	0.07	0.5
25	3	C	17	tight thermal	0.03	0.5
25	4	E	17	tight thermal	0.07	0.5
25	5	G	17	tight thermal	0.04	0.5
25	6	J	17	tight thermal	0.1	0.5
25	7	M	17	tight thermal	0.05	0.5
25	8	O	17	tight thermal	0.07	0.5
26	1	L	130	tight thermal	0.08	0.5
26	2	A	130	tight thermal	0.07	0.5
26	3	C	130	tight thermal	0.07	0.5
26	4	E	130	tight thermal	0.05	0.5
26	5	G	130	tight thermal	0.07	0.5
26	6	J	130	tight thermal	0.07	0.5
26	7	M	130	tight thermal	0.07	0.5
26	8	O	130	tight thermal	0.07	0.5
27	1	L	6	tight thermal	0.1	0.5
27	2	A	6	tight thermal	0.07	0.5
27	3	C	6	tight thermal	0.11	0.5
27	4	E	6	tight thermal	0.11	0.5
27	5	G	6	tight thermal	0.06	0.5
27	6	J	6	tight thermal	0.04	0.5
27	7	M	6	tight thermal	0.04	0.5
27	8	O	6	tight thermal	0.07	0.5
28	1	L	31	tight thermal	0.09	0.5
28	2	A	31	tight thermal	0.05	0.5
28	3	C	31	tight thermal	0.1	0.5
28	4	E	31	tight thermal	0.05	0.5
28	5	G	31	tight thermal	0.16	0.5
28	6	J	31	tight thermal	0.09	0.5
28	7	M	31	tight thermal	0.05	0.5
28	8	O	31	tight thermal	0.06	0.5
4	1	L	14	loose thermal	0.5	10
4	2	A	14	loose thermal	0.29	10
4	3	C	14	loose thermal	0.56	10
4	4	E	14	loose thermal	1.47	10
4	5	G	14	loose thermal	0.24	10
4	6	J	14	loose thermal	1.22	10
4	7	M	14	loose thermal	0.38	10
4	8	O	14	loose thermal	0.4	10
12	1	L	7	loose thermal	0.38	10
12	2	A	7	loose thermal	0.52	10
12	3	C	7	loose thermal	0.28	10
12	4	E	7	loose thermal	0.41	10
12	5	G	7	loose thermal	0.47	10
12	6	J	7	loose thermal	0.35	10
12	7	M	7	loose thermal	1.03	10
12	8	O	7	loose thermal	0.84	10
15	1	H	14	loose thermal	0.24	10
15	2	B	14	loose thermal	0.61	10
15	3	D	14	loose thermal	0.25	10
15	4	F	14	loose thermal	0.26	10
15	5	I	14	loose thermal	0.44	10
15	6	K	14	loose thermal	0.53	10
15	7	N	14	loose thermal	0.88	10
15	8	P	14	loose thermal	0.12	10
17	1	H	4	loose thermal	0.6	10
17	2	B	4	loose thermal	1.15	10
17	3	D	4	loose thermal	0.59	10
17	4	F	4	loose thermal	0.22	10
17	5	I	4	loose thermal	0.47	10
17	6	K	4	loose thermal	0.29	10
17	7	N	4	loose thermal	0.22	10
17	8	P	4	loose thermal	0.35	10
23	1	H	14	loose thermal	0.77	10
23	2	B	14	loose thermal	0.46	10
23	3	D	14	loose thermal	0.47	10
23	4	F	14	loose thermal	0.68	10
23	5	I	14	loose thermal	0.73	10
23	6	K	14	loose thermal	0.44	10
23	7	N	14	loose thermal	0.56	10
23	8	P	14	loose thermal	1.29	10
25	1	L	12	loose thermal	0.59	10
25	2	A	12	loose thermal	0.93	10
25	3	C	12	loose thermal	0.53	10
25	4	E	12	loose thermal	0.67	10
25	5	G	12	loose thermal	2.45	10
25	6	J	12	loose thermal	0.71	10
25	7	M	12	loose thermal	0.63	10
25	8	O	12	loose thermal	1.88	10
27	1	L	4	loose thermal	0.21	10
27	2	A	4	loose thermal	0.69	10
27	3	C	4	loose thermal	0.8	10
27	4	E	4	loose thermal	0.57	10
27	5	G	4	loose thermal	0.56	10
27	6	J	4	loose thermal	0.32	10
27	7	M	4	loose thermal	0.21	10
27	8	O	4	loose thermal	0.59	10

LS refinement shell

Resolution: 2.6→2.67 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.351	374	-
Rwork	0.346	7007	-
obs	-	-	83.44 %

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	4.3548	0.1794	-1.1147	6.9813	-0.2628	5.0972	-0.0256	-0.1707	-0.3251	0.1179	0.1095	-0.2332	-0.0374	0.0128	-0.0839	-0.1435	-0.0229	0.0539	-0.3313	0.0055	-0.1719	-2.0318	-3.2063	35.2824
2	4.5705	3.7313	-1.078	8.5238	0.1539	3.9752	-0.0681	-0.1872	0.0709	0.1104	-0.194	-0.2043	0.2805	0.2421	0.2621	-0.4116	0.0668	0.052	-0.1604	0.0266	-0.2559	19.761	22.0804	22.4512
3	5.7289	1.5277	0.077	6.1611	0.2057	5.3481	0.1822	-0.3401	-0.2382	0.3863	-0.1359	0.0979	-0.0003	0.2327	-0.0463	-0.139	-0.0413	0.1287	-0.2529	0.033	-0.3055	-13.7327	12.4244	43.7497
4	2.9046	-0.1088	-1.6229	3.9063	1.7612	10.2614	0.1258	0.3868	0.4624	-0.0868	-0.0606	0.1877	-0.2038	-0.1146	-0.0652	-0.4038	-0.0027	0.0698	-0.2027	0.0241	-0.1435	5.2815	27.8759	21.9649
5	7.1229	1.1341	-0.1146	8.2723	0.2602	3.5066	-0.0397	0.1629	0.1887	0.42	0.126	0.5296	-0.1208	0.1773	-0.0863	-0.1851	-0.0119	0.0547	-0.3217	-0.0166	-0.2426	7.3299	81.9544	29.4445
6	6.7926	1.5769	-2.0764	12.6474	-3.7275	3.2573	0.0507	-0.6408	0.15	1.2578	-0.0697	0.7928	0.1624	0.159	0.019	0.033	0.0151	0.2484	-0.1617	-0.0414	-0.2475	-12.5987	56.2315	44.9048
7	4.7525	0.0259	-0.4278	7.4478	-2.2439	6.8548	0.1101	0.0474	-0.0996	0.1001	-0.0788	-0.5301	-0.3412	0.7348	-0.0313	-0.3043	-0.0385	-0.0043	-0.1472	-0.0875	-0.1827	19.579	66.3515	21.3807
8	9.7418	-2.7476	0.6036	5.0687	-0.5319	3.3442	0.0798	0.4172	-0.2587	0.2562	-0.1486	0.5692	0.2368	-0.2576	0.0688	-0.1419	0.0043	0.1144	-0.2453	-0.0164	-0.2495	-7.7023	50.924	31.007
9	5.1009	-0.3144	1.5851	6.9529	-0.0628	4.1615	0.0186	-0.1852	0.2695	0.2043	0.098	0.2002	0.0255	0.0185	-0.1167	-0.1429	-0.0184	-0.0189	-0.3395	-0.0195	-0.1789	32.0309	52.8021	-22.9263
10	4.303	2.991	0.8896	8.2038	-0.6402	3.702	-0.0126	-0.1243	-0.132	0.1672	-0.1859	0.1106	-0.2728	-0.2685	0.1985	-0.4222	0.0548	-0.0503	-0.1555	-0.0341	-0.2413	10.1584	27.4182	-35.6235
11	5.7237	1.4567	0.0923	6.9212	-0.0473	4.5609	0.1209	-0.4499	0.204	0.4817	-0.088	-0.171	0.002	-0.2862	-0.0329	-0.1511	-0.0472	-0.1447	-0.21	-0.0129	-0.2784	43.6838	37.223	-14.2547
12	3.2239	-0.3345	1.7247	3.954	-1.9651	10.1742	0.1531	0.3517	-0.3606	-0.0523	-0.0857	-0.1612	0.2386	0.161	-0.0675	-0.4068	-0.0058	-0.0609	-0.2538	-0.0419	-0.0628	24.6308	21.5944	-36.0034
13	5.848	1.426	0.1844	9.1754	-0.46	3.1623	-0.0384	0.031	-0.0175	0.5949	0.1131	-0.4213	0.0893	-0.1944	-0.0747	-0.1683	-0.0046	-0.0093	-0.3095	0.0089	-0.232	22.7055	-32.3904	-28.7646
14	7.3003	1.6694	2.2729	13.3849	4.4763	2.9732	0.3072	-0.8533	-0.3545	1.4164	-0.197	-0.9605	-0.0995	-0.1651	-0.1102	0.1637	-0.0411	-0.2664	-0.1034	0.087	-0.1438	42.7277	-6.8115	-13.3095
15	5.4979	0.423	0.0774	7.1442	2.3617	6.5632	0.1245	0.0253	0.1691	0.1586	-0.0086	0.569	0.2431	-0.7993	-0.1159	-0.2653	0.0088	0.0553	-0.1281	0.1166	-0.1315	10.3872	-16.7666	-36.6865
16	11.213	-3.055	-1.1624	5.1536	-0.3013	3.0666	0.0982	0.2644	0.3242	0.4457	-0.1283	-0.4858	-0.3528	0.2481	0.0301	-0.0553	-0.0009	-0.0897	-0.2598	-0.0326	-0.2166	37.7429	-1.4004	-27.1655
17	4.3291	0.6844	1.386	5.5962	0.6494	4.8747	0.1778	0.3496	0.0556	-0.1967	0.2471	0.1176	-0.0483	-0.0825	-0.4249	-0.0677	0.0831	0.1594	-0.2394	0.0874	-0.2569	42.2174	52.3593	-56.0047
18	4.5353	-4.4473	0.4302	8.9656	0.2309	3.3249	0.1644	0.1712	-0.3165	-0.2635	-0.1967	-0.0868	-0.1932	0.1817	0.0323	-0.4042	-0.0348	-0.0464	-0.2287	-0.0187	-0.1948	64.0869	27.2434	-42.6895
19	7.8776	-1.249	-0.9778	6.9527	0.8659	4.7243	0.1206	0.9681	0.2526	-0.5684	0.0394	-0.0434	-0.0675	-0.3924	-0.16	-0.0331	-0.0017	-0.0898	0.0379	0.1311	-0.3057	30.6126	36.6347	-64.7392
20	2.9345	0.3893	1.7235	5.2605	1.8997	10.2804	0.1555	-0.308	-0.4698	-0.0454	-0.087	0.2484	0.2549	-0.4334	-0.0686	-0.3879	0.0098	-0.0537	-0.2208	-0.0464	-0.0112	49.5997	21.414	-42.5499
21	4.0443	0.3976	-1.3737	6.6924	0.1964	6.3169	0.0853	0.3406	-0.1453	-0.1773	0.2469	-0.0355	0.0698	0.1669	-0.3322	-0.0609	0.0664	-0.0866	-0.255	-0.1044	-0.2853	-12.359	-3.0049	2.0597
22	4.5344	-4.0429	-0.8514	7.621	-0.1062	4.0598	0.1168	0.1725	0.2692	-0.1624	-0.1466	-0.0826	0.1288	-0.1837	0.0298	-0.3998	-0.0393	0.0291	-0.229	0.0157	-0.189	-34.1892	22.2094	15.2898
23	6.9003	-1.6903	0.3723	6.3286	-0.5821	4.2506	0.1321	0.9959	-0.3286	-0.5649	0.039	0.1054	0.1195	0.4335	-0.1711	0.0272	-0.0689	0.0615	0.0552	-0.1461	-0.26	-0.7726	12.5707	-6.5883
24	1.671	0.3795	-1.7374	5.8744	-1.5645	9.2767	0.1173	-0.2338	0.4333	-0.0075	-0.0417	-0.1439	-0.2616	0.4066	-0.0756	-0.4068	0.0031	0.0498	-0.1576	0.0117	-0.0498	-19.6993	28.0161	15.4141
25	6.0047	-2.119	-1.8328	8.4699	0.3307	3.3324	-0.0148	-0.0177	-0.1643	-0.4459	-0.0048	0.3005	-0.1526	-0.2068	0.0196	-0.0777	0.0799	-0.2559	-0.3131	-0.1112	-0.1382	-19.6439	82.1932	7.804
26	5.573	0.4466	0.3301	8.9527	2.9952	3.7424	-0.065	0.5128	-0.2266	-0.7291	-0.1617	-0.0388	0.2436	-0.04	0.2267	0.0908	0.023	0.0425	-0.1519	-0.0374	-0.3509	0.4056	57.239	-8.4663
27	3.9589	0.6177	-0.4972	5.6632	3.0907	7.9968	-0.1214	-0.0426	-0.2285	-0.4661	-0.1862	0.8721	-0.5666	-0.8364	0.3076	-0.2481	0.1015	-0.1523	-0.0784	-0.0819	0.3312	-32.1481	66.6052	15.382
28	11.0502	1.9023	0.7434	4.6368	0.0788	1.7693	-0.0644	-0.52	-0.6221	-0.2885	-0.1499	0.0088	0.2883	0.2611	0.2144	-0.0621	-0.0125	0.0382	-0.1782	-0.0179	-0.2781	-4.8726	51.1598	5.0276
29	5.3675	-1.445	1.0764	8.6071	-0.3189	3.2925	-0.1586	0.0316	0.2534	-0.1754	0.0639	-0.3925	0.2158	0.2699	0.0948	-0.0845	0.0853	0.2493	-0.3131	0.1	-0.1836	49.5125	-32.824	-50.3738
30	5.4223	0.7703	-0.2203	8.3973	-2.1092	3.4643	-0.1375	0.4998	0.2012	-0.7242	-0.016	0.1763	-0.3232	0.0285	0.1535	0.0356	-0.0063	-0.0052	-0.1469	0.039	-0.3382	29.5301	-7.7938	-66.6038
31	2.4749	0.4017	0.2509	6.7531	-3.9201	9.2724	-0.0716	-0.0961	0.068	-0.3706	-0.253	-0.7766	0.5402	0.8967	0.3246	-0.2513	0.0796	0.0535	-0.0265	0.1099	0.2412	62.1185	-17.2579	-42.9265
32	10.0257	2.0687	-1.4242	4.5309	-0.7686	1.5534	-0.0402	-0.5484	0.4813	-0.1896	-0.1124	0.1257	-0.2678	-0.1839	0.1526	-0.0777	-0.0174	0.0045	-0.1655	0.0125	-0.2694	34.8875	-1.6972	-53.1454

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	L	A	1 - 107	1 - 109
2	X-RAY DIFFRACTION	2	L	A	108 - 213	110 - 215
3	X-RAY DIFFRACTION	3	H	B	1 - 113	1 - 123
4	X-RAY DIFFRACTION	4	H	B	114 - 228	124 - 224
5	X-RAY DIFFRACTION	5	A	C	1 - 107	1 - 109
6	X-RAY DIFFRACTION	6	A	C	108 - 213	110 - 215
7	X-RAY DIFFRACTION	7	B	D	1 - 113	1 - 123
8	X-RAY DIFFRACTION	8	B	D	114 - 228	124 - 224
9	X-RAY DIFFRACTION	9	C	E	1 - 107	1 - 109
10	X-RAY DIFFRACTION	10	C	E	108 - 213	110 - 215
11	X-RAY DIFFRACTION	11	D	F	1 - 113	1 - 123
12	X-RAY DIFFRACTION	12	D	F	114 - 228	124 - 224
13	X-RAY DIFFRACTION	13	E	G	1 - 107	1 - 109
14	X-RAY DIFFRACTION	14	E	G	108 - 213	110 - 215
15	X-RAY DIFFRACTION	15	F	H	1 - 113	1 - 123
16	X-RAY DIFFRACTION	16	F	H	114 - 228	124 - 224
17	X-RAY DIFFRACTION	17	G	I	1 - 107	1 - 109
18	X-RAY DIFFRACTION	18	G	I	108 - 213	110 - 215
19	X-RAY DIFFRACTION	19	I	J	1 - 113	1 - 123
20	X-RAY DIFFRACTION	20	I	J	114 - 228	124 - 224
21	X-RAY DIFFRACTION	21	J	K	1 - 107	1 - 109
22	X-RAY DIFFRACTION	22	J	K	108 - 213	110 - 215
23	X-RAY DIFFRACTION	23	K	L	1 - 113	1 - 123
24	X-RAY DIFFRACTION	24	K	L	114 - 228	124 - 224
25	X-RAY DIFFRACTION	25	M	M	1 - 107	1 - 109
26	X-RAY DIFFRACTION	26	M	M	108 - 213	110 - 215
27	X-RAY DIFFRACTION	27	N	N	1 - 113	1 - 123
28	X-RAY DIFFRACTION	28	N	N	114 - 228	124 - 224
29	X-RAY DIFFRACTION	29	O	O	1 - 107	1 - 109
30	X-RAY DIFFRACTION	30	O	O	108 - 213	110 - 215
31	X-RAY DIFFRACTION	31	P	P	1 - 113	1 - 123
32	X-RAY DIFFRACTION	32	P	P	114 - 228	124 - 224