PDB-3cfj: Crystal structure of catalytic elimination antibody 34E4, orthorh...

ID or keywords:

Entry

Database: PDB / ID: 3cfj

Title

Crystal structure of catalytic elimination antibody 34E4, orthorhombic crystal form

Components

CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion
CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion

Keywords

IMMUNE SYSTEM / IMMUNOGLOBULIN / CATALYTIC ANTIBODY / CHIMERIC FAB / APO FORM / PROTON TRANSFER / CONFORMATIONAL CHANGE / Immunoglobulin domain / Immunoglobulin V region

Function / homology

Function and homology information

extracellular region / metal ion binding / plasma membrane
Similarity search - Function

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: Advisory / Version format compliance
Revision 1.2	Jul 19, 2017	Group: Database references / Source and taxonomy / Structure summary Category: entity / entity_src_gen ...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 ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	3cfj.cif.gz	348.3 KB	Display	PDBx/mmCIF format
PDB format	pdb3cfj.ent.gz	282.5 KB	Display	PDB format
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Validation report

Summary document	3cfj_validation.pdf.gz	507.2 KB	Display	wwPDB validaton report
Full document	3cfj_full_validation.pdf.gz	527.8 KB	Display
Data in XML	3cfj_validation.xml.gz	65.6 KB	Display
Data in CIF	3cfj_validation.cif.gz	92.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cf/3cfj ftp://data.pdbj.org/pub/pdb/validation_reports/cf/3cfj	HTTPS FTP

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Related structure data

Related structure data	3cfkC 1y0lS 1y18 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6c6x-1 6n16-3 6c6x-2 5i1i-d 5dsc-1 6dwa-1 6pe7-d 3cfk-5 5b6f-4 6bhz-1 1bfo-1 6kdi-d 6ute-2 1mam-d 4x7t-2 1ct8-2 1y0l-2 5ifa-d 6tcp-3 6z3k-7 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

3cfkC

1y0lS

1y18

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (2) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

L: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion

H: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion

A: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion

B: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion

C: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion

D: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion

E: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion

F: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion

hetero molecules

192 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

L: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion

H: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion

hetero molecules

defined by author&software
48.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion

B: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion

hetero molecules

defined by author&software
48.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion

D: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion

hetero molecules

defined by author&software
48.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

E: CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion

F: CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion

defined by author&software
48 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	81.137, 114.471, 212.131
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1 / Refine code: 3

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	LEU	LEU	SER	SER	L	A	2 - 25	2 - 24
2	1	LEU	LEU	SER	SER	A	C	2 - 25	2 - 24
3	1	LEU	LEU	SER	SER	C	E	2 - 25	2 - 24
4	1	LEU	LEU	SER	SER	E	G	2 - 25	2 - 24
1	2	SER	SER	THR	THR	L	A	27 - 80	26 - 82
2	2	SER	SER	THR	THR	A	C	27 - 80	26 - 82
3	2	SER	SER	THR	THR	C	E	27 - 80	26 - 82
4	2	SER	SER	THR	THR	E	G	27 - 80	26 - 82
1	3	LEU	LEU	LYS	LYS	L	A	96 - 107	98 - 109
2	3	LEU	LEU	LYS	LYS	A	C	96 - 107	98 - 109
3	3	LEU	LEU	LYS	LYS	C	E	96 - 107	98 - 109
4	3	LEU	LEU	LYS	LYS	E	G	96 - 107	98 - 109
1	4	ARG	ARG	ARG	ARG	L	A	108 - 211	110 - 213
2	4	ARG	ARG	ARG	ARG	A	C	108 - 211	110 - 213
3	4	ARG	ARG	ARG	ARG	C	E	108 - 211	110 - 213
4	4	ARG	ARG	ARG	ARG	E	G	108 - 211	110 - 213
1	5	VAL	VAL	MET	MET	H	B	2 - 60	2 - 61
2	5	VAL	VAL	MET	MET	B	D	2 - 60	2 - 61
3	5	VAL	VAL	MET	MET	D	F	2 - 60	2 - 61
4	5	VAL	VAL	MET	MET	F	H	2 - 60	2 - 61
1	6	ASP	ASP	CYS	CYS	L	A	82 - 88	84 - 90
2	6	ASP	ASP	CYS	CYS	A	C	82 - 88	84 - 90
3	6	ASP	ASP	CYS	CYS	C	E	82 - 88	84 - 90
4	6	ASP	ASP	CYS	CYS	E	G	82 - 88	84 - 90
1	7	PHE	PHE	ASP	ASP	H	B	67 - 96	68 - 100
2	7	PHE	PHE	ASP	ASP	B	D	67 - 96	68 - 100
3	7	PHE	PHE	ASP	ASP	D	F	67 - 96	68 - 100
4	7	PHE	PHE	ASP	ASP	F	H	67 - 96	68 - 100
1	8	TYR	TYR	SER	SER	H	B	102 - 113	112 - 123
2	8	TYR	TYR	SER	SER	B	D	102 - 113	112 - 123
3	8	TYR	TYR	SER	SER	D	F	102 - 113	112 - 123
4	8	TYR	TYR	SER	SER	F	H	102 - 113	112 - 123
1	9	ALA	ALA	PRO	PRO	H	B	114 - 227	124 - 223
2	9	ALA	ALA	PRO	PRO	B	D	114 - 227	124 - 223
3	9	ALA	ALA	PRO	PRO	D	F	114 - 227	124 - 223
4	9	ALA	ALA	PRO	PRO	F	H	114 - 227	124 - 223
1	10	PRO	PRO	LYS	LYS	H	B	61 - 66	62 - 67
2	10	PRO	PRO	LYS	LYS	D	F	61 - 66	62 - 67
1	11	PRO	PRO	LYS	LYS	B	D	61 - 66	62 - 67
2	11	PRO	PRO	LYS	LYS	F	H	61 - 66	62 - 67

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11

#1: Antibody	CATALYTIC ANTIBODY FAB 34E4 LIGHT CHAIN fusion Mass: 23258.826 Da / Num. of mol.: 4 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) Plasmid: P4XH-M13 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): TOPP2 / References: UniProt: Q8TCD0
#2: Antibody	CATALYTIC ANTIBODY FAB 34E4 HEAVY CHAIN fusion Mass: 24701.814 Da / Num. of mol.: 4 / 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) Plasmid: P4XH-M13 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): TOPP2 / References: UniProt: A8K008, UniProt: Q6N089*PLUS
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 518 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.59 Å³/Da / Density % sol: 52.48 %
Crystal grow	pH: 4.6 Details: 30% MPEG 2000, 0.2M (NH4)2SO4, 0.1M ACETATE, PH 4.6, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K, pH 4.60

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.2.1 / Wavelength: 1.03319
Detector	Type: ADSC QUANTUM 210 / Detector: CCD / Date: Jan 28, 2005 / Details: MONOCHROMATOR
Radiation	Monochromator: DOUBLE CRYSTAL, SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.03319 Å / Relative weight: 1
Reflection	Resolution: 2.6→50 Å / Num. obs: 63551 / % possible obs: 99.7 % / Observed criterion σ(I): 0 / Redundancy: 4.1 % / B_iso Wilson estimate: 51.4 Å² / R_sym value: 0.108 / Net I/σ(I): 11.9
Reflection shell	Resolution: 2.6→2.69 Å / Redundancy: 4.1 % / Mean I/σ(I) obs: 2 / R_sym value: 0.628 / % possible all: 99.9

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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→48.34 Å / Cor.coef. F_o:F_c: 0.943 / Cor.coef. F_o:F_c free: 0.905 / SU B: 22.59 / SU ML: 0.233 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 1.22 / ESU R Free: 0.328 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.253	3094	5 %	RANDOM
R_work	0.199	-	-	-
obs	0.202	58339	99.8 %	-

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: 38.44 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.55 Å²	0 Å²	0 Å²
2-	-	1.79 Å²	0 Å²
3-	-	-	-1.24 Å²

Refinement step

Cycle: LAST / Resolution: 2.6→48.34 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13377	0	33	518	13928

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.022	13731
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.42	1.959	18690
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.311	5	1748
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.31	24.23	539
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.889	15	2211
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.933	15	60
X-RAY DIFFRACTION	r_chiral_restr	0.093	0.2	2116
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	10304
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.215	0.2	5286
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.306	0.2	9182
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.148	0.2	636
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.258	0.2	96
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.206	0.2	19
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.937	1.5	8915
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.069	2	14107
X-RAY DIFFRACTION	r_scbond_it	2.093	3	5524
X-RAY DIFFRACTION	r_scangle_it	3.111	4.5	4583
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	92	tight positional	0.05	0.05
1	2	A	92	tight positional	0.04	0.05
1	3	C	92	tight positional	0.04	0.05
1	4	E	92	tight positional	0.05	0.05
2	1	L	220	tight positional	0.04	0.05
2	2	A	220	tight positional	0.04	0.05
2	3	C	220	tight positional	0.04	0.05
2	4	E	220	tight positional	0.04	0.05
3	1	L	48	tight positional	0.05	0.05
3	2	A	48	tight positional	0.04	0.05
3	3	C	48	tight positional	0.05	0.05
3	4	E	48	tight positional	0.04	0.05
4	1	L	416	tight positional	0.06	0.05
4	2	A	416	tight positional	0.04	0.05
4	3	C	416	tight positional	0.04	0.05
4	4	E	416	tight positional	0.05	0.05
5	1	H	240	tight positional	0.05	0.05
5	2	B	240	tight positional	0.04	0.05
5	3	D	240	tight positional	0.04	0.05
5	4	F	240	tight positional	0.05	0.05
6	1	L	36	tight positional	0.05	0.05
6	2	A	36	tight positional	0.03	0.05
6	3	C	36	tight positional	0.04	0.05
6	4	E	36	tight positional	0.04	0.05
7	1	H	132	tight positional	0.04	0.05
7	2	B	132	tight positional	0.04	0.05
7	3	D	132	tight positional	0.04	0.05
7	4	F	132	tight positional	0.04	0.05
8	1	H	48	tight positional	0.04	0.05
8	2	B	48	tight positional	0.05	0.05
8	3	D	48	tight positional	0.05	0.05
8	4	F	48	tight positional	0.04	0.05
9	1	H	400	tight positional	0.05	0.05
9	2	B	400	tight positional	0.05	0.05
9	3	D	400	tight positional	0.04	0.05
9	4	F	400	tight positional	0.05	0.05
10	1	H	24	tight positional	0.03	0.05
11	1	B	24	tight positional	0.05	0.05
1	1	L	73	loose positional	0.39	5
1	2	A	73	loose positional	0.21	5
1	3	C	73	loose positional	0.27	5
1	4	E	73	loose positional	0.32	5
2	1	L	183	loose positional	0.5	5
2	2	A	183	loose positional	0.4	5
2	3	C	183	loose positional	0.44	5
2	4	E	183	loose positional	0.51	5
3	1	L	40	loose positional	0.42	5
3	2	A	40	loose positional	0.34	5
3	3	C	40	loose positional	0.34	5
3	4	E	40	loose positional	0.4	5
4	1	L	391	loose positional	0.55	5
4	2	A	391	loose positional	0.49	5
4	3	C	391	loose positional	0.49	5
4	4	E	391	loose positional	0.57	5
5	1	H	225	loose positional	0.53	5
5	2	B	225	loose positional	0.67	5
5	3	D	225	loose positional	0.41	5
5	4	F	225	loose positional	0.57	5
6	1	L	36	loose positional	0.68	5
6	2	A	36	loose positional	0.64	5
6	3	C	36	loose positional	0.33	5
6	4	E	36	loose positional	0.33	5
7	1	H	143	loose positional	0.46	5
7	2	B	143	loose positional	0.51	5
7	3	D	143	loose positional	0.48	5
7	4	F	143	loose positional	0.73	5
8	1	H	41	loose positional	0.5	5
8	2	B	41	loose positional	0.55	5
8	3	D	41	loose positional	0.53	5
8	4	F	41	loose positional	0.66	5
9	1	H	321	loose positional	0.45	5
9	2	B	321	loose positional	0.46	5
9	3	D	321	loose positional	0.47	5
9	4	F	321	loose positional	0.49	5
10	1	H	23	loose positional	0.37	5
11	1	B	23	loose positional	0.79	5
1	1	L	92	tight thermal	0.16	0.5
1	2	A	92	tight thermal	0.11	0.5
1	3	C	92	tight thermal	0.12	0.5
1	4	E	92	tight thermal	0.12	0.5
2	1	L	220	tight thermal	0.13	0.5
2	2	A	220	tight thermal	0.12	0.5
2	3	C	220	tight thermal	0.11	0.5
2	4	E	220	tight thermal	0.1	0.5
3	1	L	48	tight thermal	0.15	0.5
3	2	A	48	tight thermal	0.13	0.5
3	3	C	48	tight thermal	0.11	0.5
3	4	E	48	tight thermal	0.11	0.5
4	1	L	416	tight thermal	0.12	0.5
4	2	A	416	tight thermal	0.11	0.5
4	3	C	416	tight thermal	0.1	0.5
4	4	E	416	tight thermal	0.09	0.5
5	1	H	240	tight thermal	0.1	0.5
5	2	B	240	tight thermal	0.09	0.5
5	3	D	240	tight thermal	0.11	0.5
5	4	F	240	tight thermal	0.09	0.5
6	1	L	36	tight thermal	0.08	0.5
6	2	A	36	tight thermal	0.09	0.5
6	3	C	36	tight thermal	0.14	0.5
6	4	E	36	tight thermal	0.1	0.5
7	1	H	132	tight thermal	0.1	0.5
7	2	B	132	tight thermal	0.11	0.5
7	3	D	132	tight thermal	0.11	0.5
7	4	F	132	tight thermal	0.1	0.5
8	1	H	48	tight thermal	0.1	0.5
8	2	B	48	tight thermal	0.1	0.5
8	3	D	48	tight thermal	0.1	0.5
8	4	F	48	tight thermal	0.09	0.5
9	1	H	400	tight thermal	0.11	0.5
9	2	B	400	tight thermal	0.11	0.5
9	3	D	400	tight thermal	0.09	0.5
9	4	F	400	tight thermal	0.09	0.5
10	1	H	24	tight thermal	0.14	0.5
11	1	B	24	tight thermal	0.07	0.5
1	1	L	73	loose thermal	1.85	10
1	2	A	73	loose thermal	1.04	10
1	3	C	73	loose thermal	0.94	10
1	4	E	73	loose thermal	1.76	10
2	1	L	183	loose thermal	1.56	10
2	2	A	183	loose thermal	1.13	10
2	3	C	183	loose thermal	1.35	10
2	4	E	183	loose thermal	1.44	10
3	1	L	40	loose thermal	1.77	10
3	2	A	40	loose thermal	1.76	10
3	3	C	40	loose thermal	2.27	10
3	4	E	40	loose thermal	1.41	10
4	1	L	391	loose thermal	1.59	10
4	2	A	391	loose thermal	1.4	10
4	3	C	391	loose thermal	1.21	10
4	4	E	391	loose thermal	1.38	10
5	1	H	225	loose thermal	1.91	10
5	2	B	225	loose thermal	1.74	10
5	3	D	225	loose thermal	1.34	10
5	4	F	225	loose thermal	1.84	10
6	1	L	36	loose thermal	1.08	10
6	2	A	36	loose thermal	1.68	10
6	3	C	36	loose thermal	2	10
6	4	E	36	loose thermal	2.04	10
7	1	H	143	loose thermal	2.07	10
7	2	B	143	loose thermal	1.84	10
7	3	D	143	loose thermal	1.59	10
7	4	F	143	loose thermal	1.51	10
8	1	H	41	loose thermal	1.23	10
8	2	B	41	loose thermal	1.18	10
8	3	D	41	loose thermal	1.36	10
8	4	F	41	loose thermal	2.28	10
9	1	H	321	loose thermal	1.27	10
9	2	B	321	loose thermal	1.02	10
9	3	D	321	loose thermal	1.14	10
9	4	F	321	loose thermal	1.35	10
10	1	H	23	loose thermal	0.91	10
11	1	B	23	loose thermal	0.6	10

LS refinement shell

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

	R_factor	Num. reflection	% reflection
R_free	0.358	247	-
R_work	0.295	4225	-
obs	-	-	99.98 %

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	4.9082	-0.248	0.5241	2.4644	-0.0082	3.1423	-0.1083	0.1427	0.1746	0.023	0.0002	-0.1436	-0.0832	0.046	0.1081	-0.1329	-0.0071	0.0009	-0.2755	0.0204	-0.2047	33.4882	-11.5279	4.7275
2	3.2889	0.6615	-0.3466	1.8841	0.9171	4.6836	-0.2298	0.2298	-0.2477	-0.352	0.0918	0.0527	0.136	0.0292	0.138	-0.0962	-0.0233	0.0205	-0.2739	0.0039	-0.1739	13.9472	-26.8867	-21.5006
3	3.4645	-0.304	-0.0957	4.2486	1.2663	4.0385	0.0069	0.0995	0.2891	0.1161	-0.0432	-0.1509	0.0259	0.0523	0.0363	-0.2106	-0.0288	0.0178	-0.168	0.0591	-0.0783	46.1715	-3.6536	-10.3702
4	6.9873	-0.6259	-1.5035	1.353	0.3712	2.8653	-0.0283	0.4035	0.3441	-0.1249	0.0816	0.0867	-0.1314	-0.1071	-0.0532	-0.0696	-0.0284	0.017	-0.2114	0.0127	-0.1101	19.6173	-13.1866	-26.7923
5	3.6239	1.1097	0.0839	3.1734	0.2055	5.4898	0.0407	-0.2872	-0.1267	0.0399	-0.1701	-0.0199	0.1469	-0.1334	0.1294	-0.1701	-0.0085	-0.0001	-0.1534	-0.0089	-0.2214	24.0456	-17.3321	25.3977
6	3.4248	1.2227	3.2979	2.2418	0.1224	8.3763	0.0534	-0.2118	-0.1052	-0.0594	0.0312	-0.3009	-0.0491	0.4235	-0.0846	-0.1987	-0.0515	0.0208	0.0289	-0.0354	-0.0989	45.526	-4.2992	51.0891
7	3.344	0.424	1.3303	3.2914	-0.107	5.1616	0.1831	0.2698	-0.2148	0.2106	-0.2394	-0.0468	0.095	0.1216	0.0563	-0.0336	-0.1769	0.0221	0.0831	-0.0326	-0.1476	11.8322	-24.8784	40.7677
8	2.4636	1.1748	0.298	7.2289	-0.2653	3.7396	0.1875	-0.3443	0.4181	0.1772	-0.2603	0.1263	-0.1249	-0.0652	0.0728	-0.2049	-0.0557	0.0036	0.0691	-0.0619	-0.0961	30.7549	-3.2883	56.3287
9	4.0521	0.8654	-0.4439	3.847	0.5793	4.4073	-0.0681	0.0421	0.049	0.0768	-0.2016	0.1513	0.0265	-0.0087	0.2697	-0.0871	0.0123	0.021	-0.2034	-0.0128	-0.1796	6.3544	11.3189	3.9707
10	4.3729	0.7739	-0.0061	1.9798	-0.8508	6.9049	-0.0906	0.1305	0.3002	-0.3937	0.001	-0.184	-0.528	0.0944	0.0896	0.0305	-0.0254	0.0238	-0.2761	0.0105	-0.026	27.7083	26.4497	-20.8775
11	3.5578	0.5974	-0.1951	4.4083	-1.256	4.282	0.0509	-0.0072	0.1015	0.0472	-0.1434	0.3092	-0.0759	-0.3034	0.0925	-0.1861	0.0433	-0.0048	-0.0921	-0.0572	-0.0844	-4.8433	3.2489	-12.1706
12	9.8486	-1.3035	1.4393	1.5536	-0.3249	3.4009	-0.1351	0.5633	-0.4375	-0.1877	0.088	-0.2437	-0.1174	0.1589	0.0471	0.0451	-0.0371	0.0255	-0.2237	-0.0133	0.0161	22.9465	12.5424	-26.3948
13	3.3798	0.9687	0.1763	3.5199	0.3466	5.3396	0.093	-0.1899	-0.165	0.0721	-0.345	0.0864	0.0846	-0.2198	0.252	-0.0635	-0.0346	0.0144	-0.0095	-0.0204	-0.1599	26.6044	-17.1801	-80.742
14	2.9525	0.9756	2.5198	2.6211	-0.1069	6.0096	-0.0112	-0.2228	-0.0124	-0.2161	0.0951	-0.2557	-0.062	0.4202	-0.0839	-0.182	-0.0463	0.0284	0.1276	-0.0233	-0.1039	49.234	-3.4249	-56.0486
15	3.4846	0.2317	1.1683	2.5302	0.4278	4.6245	-0.1085	0.4523	-0.3689	0.2991	-0.2303	0.4865	0.3804	-0.2377	0.3389	0.132	-0.1942	0.1264	0.2327	-0.1142	0.0632	15.5281	-25.2102	-64.5471
16	1.8154	1.102	-0.164	6.5755	-0.7975	3.4709	0.0039	-0.1636	0.3153	0.0889	-0.0083	0.2335	-0.2703	0.115	0.0044	-0.1847	-0.0593	-0.0207	0.0801	0.0225	-0.0421	34.8636	-3.5149	-49.8813

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

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