PDB-5h7d: Crystal structure of the YgjG-protein A-Zpa963-calmodulin complex

ID or keywords:

Entry

Database: PDB / ID: 5h7d

Title

Crystal structure of the YgjG-protein A-Zpa963-calmodulin complex

Components

Putrescine aminotransferase,Immunoglobulin G-binding protein A
Zpa963,Calmodulin

Keywords

TRANSFERASE / IMMUNE SYSTEM/METAL BINDING PROTEIN / synthetic protein / IMMUNE SYSTEM-METAL BINDING PROTEIN complex

Function / homology

Function and homology information

diamine transaminase / putrescine-2-oxoglutarate transaminase / diamine transaminase activity / putrescine--2-oxoglutarate transaminase activity / establishment of meiotic spindle orientation / L-lysine catabolic process / putrescine catabolic process / calcineurin complex / apoptotic cell clearance / embryo development ending in birth or egg hatching ...
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Staphylococcus aureus (bacteria)
synthetic construct (others)

Caenorhabditis elegans (invertebrata)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.57 Å

Authors

Youn, S.J. / Kwon, N.Y. / Lee, J.H. / Kim, J.H. / Lee, H. / Lee, J.O.

Citation

Journal: Sci Rep / Year: 2017
Title: Construction of novel repeat proteins with rigid and predictable structures using a shared helix method.
Authors: Youn, S.J. / Kwon, N.Y. / Lee, J.H. / Kim, J.H. / Choi, J. / Lee, H. / Lee, J.O.

History

Deposition	Nov 17, 2016	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jun 28, 2017	Provider: repository / Type: Initial release
Revision 1.1	Nov 8, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / refine_hist / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _refine_hist.d_res_low / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5h7d.cif.gz	1.8 MB	Display	PDBx/mmCIF format
PDB format	pdb5h7d.ent.gz	1.5 MB	Display	PDB format
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Validation report

Summary document	5h7d_validation.pdf.gz	589.8 KB	Display	wwPDB validaton report
Full document	5h7d_full_validation.pdf.gz	697.2 KB	Display
Data in XML	5h7d_validation.xml.gz	157.7 KB	Display
Data in CIF	5h7d_validation.cif.gz	215.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/h7/5h7d ftp://data.pdbj.org/pub/pdb/validation_reports/h7/5h7d	HTTPS FTP

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Related structure data

Related structure data	5h75C 5h76C 5h77C 5h78C 5h79C 5h7aC 5h7bC 5h7cC 5x3fC 5xbyC 2m5aS 3dveS 4uoyS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4d10-1 20689 4796 7lvw-d 21144 7lqw-d 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#211 - Jul 2017 Pilus Machine similarity (4)

Deposited unit

A: Putrescine aminotransferase,Immunoglobulin G-binding protein A

B: Putrescine aminotransferase,Immunoglobulin G-binding protein A

E: Zpa963,Calmodulin

F: Zpa963,Calmodulin

C: Putrescine aminotransferase,Immunoglobulin G-binding protein A

D: Putrescine aminotransferase,Immunoglobulin G-binding protein A

G: Zpa963,Calmodulin

H: Zpa963,Calmodulin

I: Putrescine aminotransferase,Immunoglobulin G-binding protein A

J: Putrescine aminotransferase,Immunoglobulin G-binding protein A

K: Zpa963,Calmodulin

L: Zpa963,Calmodulin

M: Putrescine aminotransferase,Immunoglobulin G-binding protein A

N: Putrescine aminotransferase,Immunoglobulin G-binding protein A

O: Zpa963,Calmodulin

P: Zpa963,Calmodulin

hetero molecules

540 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Putrescine aminotransferase,Immunoglobulin G-binding protein A

B: Putrescine aminotransferase,Immunoglobulin G-binding protein A

E: Zpa963,Calmodulin

F: Zpa963,Calmodulin

C: Putrescine aminotransferase,Immunoglobulin G-binding protein A

D: Putrescine aminotransferase,Immunoglobulin G-binding protein A

G: Zpa963,Calmodulin

H: Zpa963,Calmodulin

hetero molecules

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

2

I: Putrescine aminotransferase,Immunoglobulin G-binding protein A

J: Putrescine aminotransferase,Immunoglobulin G-binding protein A

K: Zpa963,Calmodulin

L: Zpa963,Calmodulin

M: Putrescine aminotransferase,Immunoglobulin G-binding protein A

N: Putrescine aminotransferase,Immunoglobulin G-binding protein A

O: Zpa963,Calmodulin

P: Zpa963,Calmodulin

hetero molecules

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

Unit cell

Length a, b, c (Å)	79.489, 155.376, 155.491
Angle α, β, γ (deg.)	84.84, 89.68, 89.56
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

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	SER	SER	ALA	ALA	A	A	7 - 501	5 - 499
2	1	SER	SER	ALA	ALA	B	B	7 - 501	5 - 499
1	2	SER	SER	ALA	ALA	A	A	7 - 501	5 - 499
2	2	SER	SER	ALA	ALA	C	E	7 - 501	5 - 499
1	3	SER	SER	ALA	ALA	A	A	7 - 501	5 - 499
2	3	SER	SER	ALA	ALA	D	F	7 - 501	5 - 499
1	4	SER	SER	ALA	ALA	A	A	7 - 501	5 - 499
2	4	SER	SER	ALA	ALA	I	I	7 - 501	5 - 499
1	5	SER	SER	ALA	ALA	A	A	7 - 501	5 - 499
2	5	SER	SER	ALA	ALA	J	J	7 - 501	5 - 499
1	6	SER	SER	ALA	ALA	A	A	7 - 501	5 - 499
2	6	SER	SER	ALA	ALA	M	M	7 - 501	5 - 499
1	7	SER	SER	ALA	ALA	A	A	7 - 501	5 - 499
2	7	SER	SER	ALA	ALA	N	N	7 - 501	5 - 499
1	8	SER	SER	ALA	ALA	B	B	7 - 501	5 - 499
2	8	SER	SER	ALA	ALA	C	E	7 - 501	5 - 499
1	9	SER	SER	ALA	ALA	B	B	7 - 501	5 - 499
2	9	SER	SER	ALA	ALA	D	F	7 - 501	5 - 499
1	10	SER	SER	ALA	ALA	B	B	7 - 501	5 - 499
2	10	SER	SER	ALA	ALA	I	I	7 - 501	5 - 499
1	11	SER	SER	ALA	ALA	B	B	7 - 501	5 - 499
2	11	SER	SER	ALA	ALA	J	J	7 - 501	5 - 499
1	12	SER	SER	ALA	ALA	B	B	7 - 501	5 - 499
2	12	SER	SER	ALA	ALA	M	M	7 - 501	5 - 499
1	13	SER	SER	ALA	ALA	B	B	7 - 501	5 - 499
2	13	SER	SER	ALA	ALA	N	N	7 - 501	5 - 499
1	14	LYS	LYS	MET	MET	E	C	107 - 217	8 - 118
2	14	LYS	LYS	MET	MET	F	D	107 - 217	8 - 118
1	15	LYS	LYS	ARG	ARG	E	C	107 - 219	8 - 120
2	15	LYS	LYS	ARG	ARG	G	G	107 - 219	8 - 120
1	16	LYS	LYS	MET	MET	E	C	107 - 217	8 - 118
2	16	LYS	LYS	MET	MET	H	H	107 - 217	8 - 118
1	17	LYS	LYS	ARG	ARG	E	C	107 - 219	8 - 120
2	17	LYS	LYS	ARG	ARG	K	K	107 - 219	8 - 120
1	18	LYS	LYS	MET	MET	E	C	107 - 217	8 - 118
2	18	LYS	LYS	MET	MET	L	L	107 - 217	8 - 118
1	19	LYS	LYS	ARG	ARG	E	C	107 - 219	8 - 120
2	19	LYS	LYS	ARG	ARG	O	O	107 - 219	8 - 120
1	20	LYS	LYS	MET	MET	E	C	107 - 217	8 - 118
2	20	LYS	LYS	MET	MET	P	P	107 - 217	8 - 118
1	21	LYS	LYS	MET	MET	F	D	107 - 217	8 - 118
2	21	LYS	LYS	MET	MET	G	G	107 - 217	8 - 118
1	22	LYS	LYS	ALA	ALA	F	D	107 - 218	8 - 119
2	22	LYS	LYS	ALA	ALA	H	H	107 - 218	8 - 119
1	23	LYS	LYS	MET	MET	F	D	107 - 217	8 - 118
2	23	LYS	LYS	MET	MET	K	K	107 - 217	8 - 118
1	24	LYS	LYS	ALA	ALA	F	D	107 - 218	8 - 119
2	24	LYS	LYS	ALA	ALA	L	L	107 - 218	8 - 119
1	25	LYS	LYS	MET	MET	F	D	107 - 217	8 - 118
2	25	LYS	LYS	MET	MET	O	O	107 - 217	8 - 118
1	26	LYS	LYS	ALA	ALA	F	D	107 - 218	8 - 119
2	26	LYS	LYS	ALA	ALA	P	P	107 - 218	8 - 119
1	27	SER	SER	ALA	ALA	C	E	7 - 501	5 - 499
2	27	SER	SER	ALA	ALA	D	F	7 - 501	5 - 499
1	28	SER	SER	ALA	ALA	C	E	7 - 501	5 - 499
2	28	SER	SER	ALA	ALA	I	I	7 - 501	5 - 499
1	29	SER	SER	ALA	ALA	C	E	7 - 501	5 - 499
2	29	SER	SER	ALA	ALA	J	J	7 - 501	5 - 499
1	30	SER	SER	ALA	ALA	C	E	7 - 501	5 - 499
2	30	SER	SER	ALA	ALA	M	M	7 - 501	5 - 499
1	31	SER	SER	ALA	ALA	C	E	7 - 501	5 - 499
2	31	SER	SER	ALA	ALA	N	N	7 - 501	5 - 499
1	32	SER	SER	ALA	ALA	D	F	7 - 501	5 - 499
2	32	SER	SER	ALA	ALA	I	I	7 - 501	5 - 499
1	33	SER	SER	ALA	ALA	D	F	7 - 501	5 - 499
2	33	SER	SER	ALA	ALA	J	J	7 - 501	5 - 499
1	34	SER	SER	ALA	ALA	D	F	7 - 501	5 - 499
2	34	SER	SER	ALA	ALA	M	M	7 - 501	5 - 499
1	35	SER	SER	ALA	ALA	D	F	7 - 501	5 - 499
2	35	SER	SER	ALA	ALA	N	N	7 - 501	5 - 499
1	36	LYS	LYS	MET	MET	G	G	107 - 217	8 - 118
2	36	LYS	LYS	MET	MET	H	H	107 - 217	8 - 118
1	37	LYS	LYS	ARG	ARG	G	G	107 - 219	8 - 120
2	37	LYS	LYS	ARG	ARG	K	K	107 - 219	8 - 120
1	38	LYS	LYS	MET	MET	G	G	107 - 217	8 - 118
2	38	LYS	LYS	MET	MET	L	L	107 - 217	8 - 118
1	39	LYS	LYS	ARG	ARG	G	G	107 - 219	8 - 120
2	39	LYS	LYS	ARG	ARG	O	O	107 - 219	8 - 120
1	40	LYS	LYS	MET	MET	G	G	107 - 217	8 - 118
2	40	LYS	LYS	MET	MET	P	P	107 - 217	8 - 118
1	41	LYS	LYS	MET	MET	H	H	107 - 217	8 - 118
2	41	LYS	LYS	MET	MET	K	K	107 - 217	8 - 118
1	42	LYS	LYS	ALA	ALA	H	H	107 - 218	8 - 119
2	42	LYS	LYS	ALA	ALA	L	L	107 - 218	8 - 119
1	43	LYS	LYS	MET	MET	H	H	107 - 217	8 - 118
2	43	LYS	LYS	MET	MET	O	O	107 - 217	8 - 118
1	44	LYS	LYS	ALA	ALA	H	H	107 - 218	8 - 119
2	44	LYS	LYS	ALA	ALA	P	P	107 - 218	8 - 119
1	45	SER	SER	ALA	ALA	I	I	7 - 501	5 - 499
2	45	SER	SER	ALA	ALA	J	J	7 - 501	5 - 499
1	46	SER	SER	ALA	ALA	I	I	7 - 501	5 - 499
2	46	SER	SER	ALA	ALA	M	M	7 - 501	5 - 499
1	47	SER	SER	ALA	ALA	I	I	7 - 501	5 - 499
2	47	SER	SER	ALA	ALA	N	N	7 - 501	5 - 499
1	48	SER	SER	ALA	ALA	J	J	7 - 501	5 - 499
2	48	SER	SER	ALA	ALA	M	M	7 - 501	5 - 499
1	49	SER	SER	ALA	ALA	J	J	7 - 501	5 - 499
2	49	SER	SER	ALA	ALA	N	N	7 - 501	5 - 499
1	50	LYS	LYS	MET	MET	K	K	107 - 217	8 - 118
2	50	LYS	LYS	MET	MET	L	L	107 - 217	8 - 118
1	51	LYS	LYS	ARG	ARG	K	K	107 - 219	8 - 120
2	51	LYS	LYS	ARG	ARG	O	O	107 - 219	8 - 120
1	52	LYS	LYS	MET	MET	K	K	107 - 217	8 - 118
2	52	LYS	LYS	MET	MET	P	P	107 - 217	8 - 118
1	53	LYS	LYS	MET	MET	L	L	107 - 217	8 - 118
2	53	LYS	LYS	MET	MET	O	O	107 - 217	8 - 118
1	54	LYS	LYS	ALA	ALA	L	L	107 - 218	8 - 119
2	54	LYS	LYS	ALA	ALA	P	P	107 - 218	8 - 119
1	55	SER	SER	ALA	ALA	M	M	7 - 501	5 - 499
2	55	SER	SER	ALA	ALA	N	N	7 - 501	5 - 499
1	56	LYS	LYS	MET	MET	O	O	107 - 217	8 - 118
2	56	LYS	LYS	MET	MET	P	P	107 - 217	8 - 118

NCS ensembles :

#1: Protein	Putrescine aminotransferase,Immunoglobulin G-binding protein A / Putrescine--2-oxoglutaric acid transaminase / PATase / IgG-binding protein A / Staphylococcal protein A Mass: 54225.121 Da / Num. of mol.: 8 / Fragment: UNP RESIDUES 7-453,UNP RESIDUES 220-267 / Mutation: N222V, G240A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (strain K12) (bacteria), (gene. exp.) Staphylococcus aureus (bacteria) Strain: K12 / Gene: patA, ygjG, b3073, JW5510, spa / Production host: Escherichia coli (E. coli) References: UniProt: P42588, UniProt: P38507, putrescine-2-oxoglutarate transaminase
#2: Protein	Zpa963,Calmodulin / CaM / CaM Mass: 13255.748 Da / Num. of mol.: 8 / Fragment: RESIDUES 104-156,157-219 (UNP RESIDUES 13-75) Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others), (gene. exp.) Caenorhabditis elegans (invertebrata) Gene: cmd-1, T21H3.3 / Production host: Escherichia coli (E. coli) / References: UniProt: O16305
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Ca

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.61 Å³/Da / Density % sol: 65.91 %
Crystal grow	Temperature: 296 K / Method: vapor diffusion / pH: 7.5 Details: 0.1M HEPES pH 7.5, 20.7% PEG 300, 99mM calcium chloride

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Data collection

Diffraction	Mean temperature: 80 K
Diffraction source	Source: SYNCHROTRON / Site: PAL/PLS / Beamline: 5C (4A) / Wavelength: 0.97934 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 24, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97934 Å / Relative weight: 1
Reflection	Resolution: 2.6→50 Å / Num. obs: 210653 / % possible obs: 90.5 % / Redundancy: 2.3 % / Net I/σ(I): 14.6
Reflection shell	Resolution: 2.6→2.69 Å / Redundancy: 2 % / Mean I/σ(I) obs: 1.2 / % possible all: 83.4

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0155	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4UOY, 2M5A, 3DVE

4uoy

2m5a

3dve

Resolution: 2.57→50 Å / Cor.coef. F_o:F_c: 0.95 / Cor.coef. F_o:F_c free: 0.935 / SU B: 29.421 / SU ML: 0.264 / Cross valid method: THROUGHOUT / ESU R Free: 0.295 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24092	21075	10 %	RANDOM
R_work	0.20377	-	-	-
obs	0.20754	189578	89.49 %	-

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: 87.987 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.04 Å²	0.33 Å²	-0.72 Å²
2-	-	-1.82 Å²	2.49 Å²
3-	-	-	-1.75 Å²

Refinement step

Cycle: 1 / Resolution: 2.57→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	37116	0	16	0	37132

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	37868
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.232	1.972	51100
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.146	5	4844
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.544	25.308	1688
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.835	15	6524
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.137	15	180
X-RAY DIFFRACTION	r_chiral_restr	0.07	0.2	5812
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	28540
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
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	3.686	4.306	19440
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	4.896	6.457	24252
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	4.405	4.396	18428
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined	6.219	82.951	161293
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr	5.384	3	37868
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded	14.407	5	37132

Refine LS restraints NCS

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

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	30742	0.11
1	2	B	30742	0.11
2	1	A	32406	0.04
2	2	C	32406	0.04
3	1	A	30776	0.12
3	2	D	30776	0.12
4	1	A	32546	0.04
4	2	I	32546	0.04
5	1	A	30682	0.11
5	2	J	30682	0.11
6	1	A	32532	0.03
6	2	M	32532	0.03
7	1	A	30756	0.11
7	2	N	30756	0.11
8	1	B	30796	0.11
8	2	C	30796	0.11
9	1	B	32388	0.06
9	2	D	32388	0.06
10	1	B	30754	0.12
10	2	I	30754	0.12
11	1	B	32422	0.05
11	2	J	32422	0.05
12	1	B	30858	0.11
12	2	M	30858	0.11
13	1	B	32288	0.06
13	2	N	32288	0.06
14	1	E	6400	0.21
14	2	F	6400	0.21
15	1	E	7496	0.05
15	2	G	7496	0.05
16	1	E	6432	0.21
16	2	H	6432	0.21
17	1	E	7492	0.04
17	2	K	7492	0.04
18	1	E	6372	0.21
18	2	L	6372	0.21
19	1	E	7566	0.02
19	2	O	7566	0.02
20	1	E	6416	0.2
20	2	P	6416	0.2
21	1	F	6396	0.21
21	2	G	6396	0.21
22	1	F	7356	0.09
22	2	H	7356	0.09
23	1	F	6400	0.21
23	2	K	6400	0.21
24	1	F	7308	0.09
24	2	L	7308	0.09
25	1	F	6400	0.21
25	2	O	6400	0.21
26	1	F	7300	0.09
26	2	P	7300	0.09
27	1	C	30874	0.11
27	2	D	30874	0.11
28	1	C	32524	0.04
28	2	I	32524	0.04
29	1	C	30800	0.11
29	2	J	30800	0.11
30	1	C	32482	0.04
30	2	M	32482	0.04
31	1	C	30760	0.11
31	2	N	30760	0.11
32	1	D	30834	0.12
32	2	I	30834	0.12
33	1	D	32420	0.05
33	2	J	32420	0.05
34	1	D	30876	0.11
34	2	M	30876	0.11
35	1	D	32338	0.06
35	2	N	32338	0.06
36	1	G	6434	0.21
36	2	H	6434	0.21
37	1	G	7472	0.06
37	2	K	7472	0.06
38	1	G	6380	0.2
38	2	L	6380	0.2
39	1	G	7498	0.05
39	2	O	7498	0.05
40	1	G	6424	0.2
40	2	P	6424	0.2
41	1	H	6430	0.21
41	2	K	6430	0.21
42	1	H	7306	0.08
42	2	L	7306	0.08
43	1	H	6434	0.21
43	2	O	6434	0.21
44	1	H	7358	0.09
44	2	P	7358	0.09
45	1	I	30754	0.11
45	2	J	30754	0.11
46	1	I	32464	0.04
46	2	M	32464	0.04
47	1	I	30790	0.11
47	2	N	30790	0.11
48	1	J	30808	0.11
48	2	M	30808	0.11
49	1	J	32294	0.05
49	2	N	32294	0.05
50	1	K	6380	0.21
50	2	L	6380	0.21
51	1	K	7496	0.04
51	2	O	7496	0.04
52	1	K	6426	0.2
52	2	P	6426	0.2
53	1	L	6378	0.21
53	2	O	6378	0.21
54	1	L	7336	0.08
54	2	P	7336	0.08
55	1	M	30806	0.11
55	2	N	30806	0.11
56	1	O	6422	0.2
56	2	P	6422	0.2

LS refinement shell

Resolution: 2.572→2.639 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.368	1316	-
R_work	0.352	11121	-
obs	-	-	71.33 %

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	0.9795	-0.2824	0.0778	1.5921	-0.2184	1.3919	0.028	-0.2805	0.2119	0.4374	-0.0203	0.2205	-0.4017	-0.3831	-0.0077	0.2823	-0.007	0.0277	0.2657	-0.018	0.1553	342.5944	-208.8425	158.0215
2	0.9135	0.5337	-0.0712	2.0088	-0.1014	1.9731	-0.0142	0.1777	0.0767	-0.1208	-0.0249	-0.3347	-0.2541	0.2076	0.039	0.0791	-0.0142	0.0021	0.1577	0.0991	0.1362	357.0364	-210.559	127.3466
3	1.3419	0.1576	-0.5307	4.1342	-0.6546	0.4436	0.2844	-0.1193	0.2676	-0.5476	-0.1381	1.0025	-0.2953	-0.192	-0.1462	0.9827	0.1466	0.0843	0.9901	-0.2701	0.8966	306.1768	-183.249	162.193
4	0.9839	-0.4477	-0.8775	0.3718	0.0267	2.2674	-0.1157	-0.1766	0.7902	0.3826	-0.1159	-0.8508	-0.8137	0.4611	0.2317	1.4876	-0.338	-0.4998	1.8554	0.4384	2.4238	398.6436	-190.8309	123.5549
5	0.9504	0.2249	-0.046	1.5927	-0.4707	1.5007	-0.0064	0.1431	-0.2236	-0.316	-0.0325	-0.0266	0.4318	-0.1929	0.0388	0.1517	-0.0443	0.0044	0.1467	-0.0014	0.0715	342.296	-264.117	130.263
6	1.0726	-0.5431	0.0003	2.1246	-0.0233	1.9346	-0.0296	-0.1775	-0.0676	0.1358	-0.0326	-0.355	0.2793	0.2222	0.0622	0.1149	-0.029	-0.0184	0.1632	0.0857	0.1196	356.7445	-262.4296	160.9426
7	1.4414	-0.7239	0.513	6.0205	0.0805	1.3655	0.2222	0.1116	-0.3332	0.6024	-0.0898	0.9531	0.4435	-0.223	-0.1323	0.8567	-0.0951	-0.0685	0.9322	-0.1896	0.7617	305.2838	-289.4718	126.1396
8	1.4282	0.827	0.1898	0.8409	0.6614	3.894	-0.0573	0.3319	-0.7322	-0.2372	0.0348	-0.9987	0.8422	0.3278	0.0225	1.2978	0.2193	0.3043	1.7508	0.2352	1.8318	398.1699	-282.3395	164.4264
9	0.8571	-0.0215	0.3687	1.36	-0.2122	1.5268	0.0234	-0.1467	0.2853	0.3587	-0.0247	-0.3566	-0.436	0.183	0.0012	0.2744	-0.0444	-0.0095	0.1207	-0.0182	0.2732	363.1224	-149.3518	93.1329
10	0.8474	-0.039	-0.4966	1.7986	-0.1017	1.9825	0.0029	-0.0914	-0.1709	0.2674	0.0483	0.258	0.0692	-0.3658	-0.0512	0.0917	-0.0345	-0.0227	0.1332	0.0965	0.1655	348.6565	-180.0618	94.1899
11	1.2603	0.045	-0.4127	1.1902	0.1436	6.2409	0.2416	-0.2213	0.1749	0.4164	-0.0314	-0.2736	0.6508	0.9145	-0.2102	0.8345	-0.1505	-0.0581	0.7163	-0.1701	0.9368	400.1069	-142.9752	118.132
12	2.2189	0.581	0.0914	0.4376	-0.1757	0.2504	0.1563	-0.6191	0.2666	0.6109	0.0488	0.526	-0.5033	-0.5605	-0.2051	1.7988	0.3609	0.3096	2.0315	0.2721	1.9555	307.3322	-181.8188	114.444
13	0.9596	0.0426	-0.3363	1.4031	-0.2434	1.6511	0.0244	0.1743	-0.2854	-0.337	-0.024	-0.3908	0.4436	0.2014	-0.0004	0.3225	-0.0002	0.0078	0.1341	-0.0279	0.27	362.9792	-182.0592	40.5162
14	1.0001	0.0055	0.5571	1.9096	-0.0191	2.0326	0.0154	0.0971	0.1827	-0.2545	0.0228	0.2355	-0.077	-0.3405	-0.0381	0.1341	-0.0072	0.0222	0.1409	0.0868	0.1577	348.5455	-151.3513	39.4635
15	1.6152	-0.583	0.3496	1.0955	0.0558	4.1467	0.1651	0.275	-0.2265	-0.5028	-0.0951	-0.2472	-0.6573	0.9165	-0.07	0.9668	0.0428	0.1627	0.7985	-0.2475	1.1254	399.3587	-188.5301	15.3168
16	1.4411	-1.6341	-0.2968	3.5307	0.7516	0.3874	0.3745	0.2299	-0.4994	-0.601	-0.366	0.1697	0.2233	-0.7434	-0.0085	1.3697	-0.5733	-0.1924	2.2134	0.2906	1.7325	307.0798	-149.6691	19.4148

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	7 - 45
2	X-RAY DIFFRACTION	1	A	46 - 336
3	X-RAY DIFFRACTION	1	A	337 - 434
4	X-RAY DIFFRACTION	1	A	435 - 501
5	X-RAY DIFFRACTION	2	B	7 - 45
6	X-RAY DIFFRACTION	2	B	46 - 336
7	X-RAY DIFFRACTION	2	B	337 - 376
8	X-RAY DIFFRACTION	2	B	377 - 501
9	X-RAY DIFFRACTION	3	E	107 - 137
10	X-RAY DIFFRACTION	3	E	138 - 164
11	X-RAY DIFFRACTION	3	E	165 - 173
12	X-RAY DIFFRACTION	3	E	174 - 183
13	X-RAY DIFFRACTION	3	E	184 - 200
14	X-RAY DIFFRACTION	3	E	201 - 219
15	X-RAY DIFFRACTION	4	F	107 - 164
16	X-RAY DIFFRACTION	4	F	165 - 173
17	X-RAY DIFFRACTION	4	F	174 - 183
18	X-RAY DIFFRACTION	4	F	184 - 189
19	X-RAY DIFFRACTION	4	F	190 - 209
20	X-RAY DIFFRACTION	4	F	210 - 218
21	X-RAY DIFFRACTION	5	C	7 - 45
22	X-RAY DIFFRACTION	5	C	46 - 336
23	X-RAY DIFFRACTION	5	C	337 - 501
24	X-RAY DIFFRACTION	6	D	7 - 45
25	X-RAY DIFFRACTION	6	D	46 - 336
26	X-RAY DIFFRACTION	6	D	337 - 376
27	X-RAY DIFFRACTION	6	D	377 - 501
28	X-RAY DIFFRACTION	7	G	107 - 137
29	X-RAY DIFFRACTION	7	G	138 - 164
30	X-RAY DIFFRACTION	7	G	165 - 184
31	X-RAY DIFFRACTION	7	G	185 - 219
32	X-RAY DIFFRACTION	8	H	107 - 164
33	X-RAY DIFFRACTION	8	H	165 - 173
34	X-RAY DIFFRACTION	8	H	174 - 183
35	X-RAY DIFFRACTION	8	H	184 - 189
36	X-RAY DIFFRACTION	8	H	190 - 209
37	X-RAY DIFFRACTION	8	H	210 - 218
38	X-RAY DIFFRACTION	9	I	7 - 45
39	X-RAY DIFFRACTION	9	I	46 - 336
40	X-RAY DIFFRACTION	9	I	337 - 434
41	X-RAY DIFFRACTION	9	I	435 - 501
42	X-RAY DIFFRACTION	10	J	7 - 70
43	X-RAY DIFFRACTION	10	J	71 - 376
44	X-RAY DIFFRACTION	10	J	377 - 501
45	X-RAY DIFFRACTION	11	K	107 - 137
46	X-RAY DIFFRACTION	11	K	138 - 164
47	X-RAY DIFFRACTION	11	K	165 - 183
48	X-RAY DIFFRACTION	11	K	184 - 219
49	X-RAY DIFFRACTION	12	L	107 - 164
50	X-RAY DIFFRACTION	12	L	165 - 189
51	X-RAY DIFFRACTION	12	L	190 - 209
52	X-RAY DIFFRACTION	12	L	210 - 218
53	X-RAY DIFFRACTION	13	M	7 - 45
54	X-RAY DIFFRACTION	13	M	46 - 336
55	X-RAY DIFFRACTION	13	M	337 - 434
56	X-RAY DIFFRACTION	13	M	435 - 501
57	X-RAY DIFFRACTION	14	N	7 - 45
58	X-RAY DIFFRACTION	14	N	46 - 336
59	X-RAY DIFFRACTION	14	N	337 - 376
60	X-RAY DIFFRACTION	14	N	377 - 501
61	X-RAY DIFFRACTION	15	O	107 - 137
62	X-RAY DIFFRACTION	15	O	138 - 173
63	X-RAY DIFFRACTION	15	O	174 - 219
64	X-RAY DIFFRACTION	16	P	107 - 164
65	X-RAY DIFFRACTION	16	P	165 - 173
66	X-RAY DIFFRACTION	16	P	174 - 183
67	X-RAY DIFFRACTION	16	P	184 - 189
68	X-RAY DIFFRACTION	16	P	190 - 200
69	X-RAY DIFFRACTION	16	P	201 - 209
70	X-RAY DIFFRACTION	16	P	210 - 218

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