PDB-2wqt: Dodecahedral assembly of MhpD

ID or keywords:

Entry

Database: PDB / ID: 2wqt

Title

Dodecahedral assembly of MhpD

Components

2-KETO-4-PENTENOATE HYDRATASE

Keywords

LYASE /

HYDRATASE / DODECAHEDRAL FORM / AROMATIC HYDROCARBONS CATABOLISM

Function / homology

Function and homology information

3-phenylpropionate catabolic process /

2-oxopent-4-enoate hydratase /

2-oxopent-4-enoate hydratase activity / : / manganese ion binding / identical protein binding /

cytoplasm
Similarity search - Function

Biological species

ESCHERICHIA COLI (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Montgomery, M.G. / Wood, S.P.

Citation

Journal: J.Mol.Biol. / Year: 2010
Title: Assembly of a 20Nm Protein Cage by Escherichia Coli 2-Hydroxypentadienoic Acid Hydratase (Mhpd).
Authors: Montgomery, M.G. / Coker, A.R. / Taylor, I.A. / Wood, S.P.

History

Deposition	Aug 27, 2009	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 19, 2010	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2011	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_conn / 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 / _pdbx_database_status.status_code_sf / _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.ptnr1_symmetry / _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_conn.ptnr2_symmetry / _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 / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 700

SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2wqt.cif.gz	954.7 KB	Display	PDBx/mmCIF format
PDB format	pdb2wqt.ent.gz	796.6 KB	Display	PDB format
PDBx/mmJSON format	2wqt.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wq/2wqt ftp://data.pdbj.org/pub/pdb/validation_reports/wq/2wqt	HTTPS FTP

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Related structure data

Related structure data	1sv6S S: Starting model for refinement
Similar structure data	1862 7no0-1 6owf-d 6lb0-1 10295 6ssj-1 6rpl-1 6e34-d 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

Deposited unit

A: 2-KETO-4-PENTENOATE HYDRATASE

B: 2-KETO-4-PENTENOATE HYDRATASE

C: 2-KETO-4-PENTENOATE HYDRATASE

D: 2-KETO-4-PENTENOATE HYDRATASE

E: 2-KETO-4-PENTENOATE HYDRATASE

F: 2-KETO-4-PENTENOATE HYDRATASE

G: 2-KETO-4-PENTENOATE HYDRATASE

H: 2-KETO-4-PENTENOATE HYDRATASE

I: 2-KETO-4-PENTENOATE HYDRATASE

J: 2-KETO-4-PENTENOATE HYDRATASE

K: 2-KETO-4-PENTENOATE HYDRATASE

L: 2-KETO-4-PENTENOATE HYDRATASE

M: 2-KETO-4-PENTENOATE HYDRATASE

N: 2-KETO-4-PENTENOATE HYDRATASE

O: 2-KETO-4-PENTENOATE HYDRATASE

P: 2-KETO-4-PENTENOATE HYDRATASE

Q: 2-KETO-4-PENTENOATE HYDRATASE

R: 2-KETO-4-PENTENOATE HYDRATASE

S: 2-KETO-4-PENTENOATE HYDRATASE

T: 2-KETO-4-PENTENOATE HYDRATASE

hetero molecules

586 kDa, 20 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 2-KETO-4-PENTENOATE HYDRATASE

B: 2-KETO-4-PENTENOATE HYDRATASE

C: 2-KETO-4-PENTENOATE HYDRATASE

D: 2-KETO-4-PENTENOATE HYDRATASE

E: 2-KETO-4-PENTENOATE HYDRATASE

F: 2-KETO-4-PENTENOATE HYDRATASE

G: 2-KETO-4-PENTENOATE HYDRATASE

H: 2-KETO-4-PENTENOATE HYDRATASE

I: 2-KETO-4-PENTENOATE HYDRATASE

J: 2-KETO-4-PENTENOATE HYDRATASE

K: 2-KETO-4-PENTENOATE HYDRATASE

L: 2-KETO-4-PENTENOATE HYDRATASE

M: 2-KETO-4-PENTENOATE HYDRATASE

N: 2-KETO-4-PENTENOATE HYDRATASE

O: 2-KETO-4-PENTENOATE HYDRATASE

P: 2-KETO-4-PENTENOATE HYDRATASE

Q: 2-KETO-4-PENTENOATE HYDRATASE

R: 2-KETO-4-PENTENOATE HYDRATASE

S: 2-KETO-4-PENTENOATE HYDRATASE

T: 2-KETO-4-PENTENOATE HYDRATASE

hetero molecules

A: 2-KETO-4-PENTENOATE HYDRATASE

B: 2-KETO-4-PENTENOATE HYDRATASE

C: 2-KETO-4-PENTENOATE HYDRATASE

D: 2-KETO-4-PENTENOATE HYDRATASE

E: 2-KETO-4-PENTENOATE HYDRATASE

F: 2-KETO-4-PENTENOATE HYDRATASE

G: 2-KETO-4-PENTENOATE HYDRATASE

H: 2-KETO-4-PENTENOATE HYDRATASE

I: 2-KETO-4-PENTENOATE HYDRATASE

J: 2-KETO-4-PENTENOATE HYDRATASE

K: 2-KETO-4-PENTENOATE HYDRATASE

L: 2-KETO-4-PENTENOATE HYDRATASE

M: 2-KETO-4-PENTENOATE HYDRATASE

N: 2-KETO-4-PENTENOATE HYDRATASE

O: 2-KETO-4-PENTENOATE HYDRATASE

P: 2-KETO-4-PENTENOATE HYDRATASE

Q: 2-KETO-4-PENTENOATE HYDRATASE

R: 2-KETO-4-PENTENOATE HYDRATASE

S: 2-KETO-4-PENTENOATE HYDRATASE

T: 2-KETO-4-PENTENOATE HYDRATASE

hetero molecules

A: 2-KETO-4-PENTENOATE HYDRATASE

B: 2-KETO-4-PENTENOATE HYDRATASE

C: 2-KETO-4-PENTENOATE HYDRATASE

D: 2-KETO-4-PENTENOATE HYDRATASE

E: 2-KETO-4-PENTENOATE HYDRATASE

F: 2-KETO-4-PENTENOATE HYDRATASE

G: 2-KETO-4-PENTENOATE HYDRATASE

H: 2-KETO-4-PENTENOATE HYDRATASE

I: 2-KETO-4-PENTENOATE HYDRATASE

J: 2-KETO-4-PENTENOATE HYDRATASE

K: 2-KETO-4-PENTENOATE HYDRATASE

L: 2-KETO-4-PENTENOATE HYDRATASE

M: 2-KETO-4-PENTENOATE HYDRATASE

N: 2-KETO-4-PENTENOATE HYDRATASE

O: 2-KETO-4-PENTENOATE HYDRATASE

P: 2-KETO-4-PENTENOATE HYDRATASE

Q: 2-KETO-4-PENTENOATE HYDRATASE

R: 2-KETO-4-PENTENOATE HYDRATASE

S: 2-KETO-4-PENTENOATE HYDRATASE

T: 2-KETO-4-PENTENOATE HYDRATASE

hetero molecules

defined by author&software
1.76 MDa, 60 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	207.350, 207.350, 545.471
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	146
Space group name H-M	H3

Components on special symmetry positions

ID	Model	Components
1	1	D-1262- PO4
2	1	D-1262- PO4
3	1	D-1264- PO4
4	1	D-1264- PO4
5	1	P-1262- PO4
6	1	P-1262- PO4
7	1	P-1264- PO4
8	1	P-1264- PO4

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1 / Refine code: 1

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	MET	MET	ALA	ALA	A	A	1 - 182	2 - 183
2	1	MET	MET	ALA	ALA	B	B	1 - 182	2 - 183
4	1	MET	MET	ALA	ALA	D	D	1 - 182	2 - 183
5	1	MET	MET	ALA	ALA	E	E	1 - 182	2 - 183
7	1	MET	MET	ALA	ALA	G	G	1 - 182	2 - 183
8	1	MET	MET	ALA	ALA	H	H	1 - 182	2 - 183
9	1	MET	MET	ALA	ALA	I	I	1 - 182	2 - 183
10	1	MET	MET	ALA	ALA	J	J	1 - 182	2 - 183
11	1	MET	MET	ALA	ALA	K	K	1 - 182	2 - 183
12	1	MET	MET	ALA	ALA	L	L	1 - 182	2 - 183
13	1	MET	MET	ALA	ALA	M	M	1 - 182	2 - 183
14	1	MET	MET	ALA	ALA	N	N	1 - 182	2 - 183
15	1	MET	MET	ALA	ALA	O	O	1 - 182	2 - 183
16	1	MET	MET	ALA	ALA	P	P	1 - 182	2 - 183
17	1	MET	MET	ALA	ALA	Q	Q	1 - 182	2 - 183
18	1	MET	MET	ALA	ALA	R	R	1 - 182	2 - 183
19	1	MET	MET	ALA	ALA	S	S	1 - 182	2 - 183
20	1	MET	MET	ALA	ALA	T	T	1 - 182	2 - 183
3	1	MET	MET	ALA	ALA	C	C	1 - 182	2 - 183
6	1	MET	MET	ALA	ALA	F	F	1 - 182	2 - 183
1	2	MET	MET	SER	SER	A	A	183 - 193	184 - 194
2	2	MET	MET	SER	SER	B	B	183 - 193	184 - 194
3	2	MET	MET	SER	SER	D	D	183 - 193	184 - 194
4	2	MET	MET	SER	SER	E	E	183 - 193	184 - 194
5	2	MET	MET	SER	SER	H	H	183 - 193	184 - 194
6	2	MET	MET	SER	SER	I	I	183 - 193	184 - 194
7	2	MET	MET	SER	SER	J	J	183 - 193	184 - 194
8	2	MET	MET	SER	SER	M	M	183 - 193	184 - 194
9	2	MET	MET	SER	SER	N	N	183 - 193	184 - 194
10	2	MET	MET	SER	SER	O	O	183 - 193	184 - 194
11	2	MET	MET	SER	SER	P	P	183 - 193	184 - 194
12	2	MET	MET	SER	SER	R	R	183 - 193	184 - 194
13	2	MET	MET	SER	SER	S	S	183 - 193	184 - 194
14	2	MET	MET	SER	SER	T	T	183 - 193	184 - 194
1	3	SER	SER	ASP	ASP	A	A	194 - 243	195 - 244
2	3	SER	SER	ASP	ASP	B	B	194 - 243	195 - 244
3	3	SER	SER	ASP	ASP	C	C	194 - 243	195 - 244
4	3	SER	SER	ASP	ASP	D	D	194 - 243	195 - 244
5	3	SER	SER	ASP	ASP	E	E	194 - 243	195 - 244
6	3	SER	SER	ASP	ASP	F	F	194 - 243	195 - 244
7	3	SER	SER	ASP	ASP	G	G	194 - 243	195 - 244
8	3	SER	SER	ASP	ASP	H	H	194 - 243	195 - 244
9	3	SER	SER	ASP	ASP	I	I	194 - 243	195 - 244
10	3	SER	SER	ASP	ASP	J	J	194 - 243	195 - 244
11	3	SER	SER	ASP	ASP	K	K	194 - 243	195 - 244
12	3	SER	SER	ASP	ASP	L	L	194 - 243	195 - 244
13	3	SER	SER	ASP	ASP	M	M	194 - 243	195 - 244
14	3	SER	SER	ASP	ASP	N	N	194 - 243	195 - 244
15	3	SER	SER	ASP	ASP	O	O	194 - 243	195 - 244
16	3	SER	SER	ASP	ASP	P	P	194 - 243	195 - 244
17	3	SER	SER	ASP	ASP	Q	Q	194 - 243	195 - 244
18	3	SER	SER	ASP	ASP	R	R	194 - 243	195 - 244
19	3	SER	SER	ASP	ASP	S	S	194 - 243	195 - 244
20	3	SER	SER	ASP	ASP	T	T	194 - 243	195 - 244
1	4	ARG	ARG	GLU	GLU	A	A	244 - 250	245 - 251
2	4	ARG	ARG	GLU	GLU	B	B	244 - 250	245 - 251
3	4	ARG	ARG	GLU	GLU	C	C	244 - 250	245 - 251
4	4	ARG	ARG	GLU	GLU	D	D	244 - 250	245 - 251
5	4	ARG	ARG	GLU	GLU	E	E	244 - 250	245 - 251
6	4	ARG	ARG	GLU	GLU	H	H	244 - 250	245 - 251
7	4	ARG	ARG	GLU	GLU	I	I	244 - 250	245 - 251
8	4	ARG	ARG	GLU	GLU	J	J	244 - 250	245 - 251
9	4	ARG	ARG	GLU	GLU	M	M	244 - 250	245 - 251
10	4	ARG	ARG	GLU	GLU	N	N	244 - 250	245 - 251
11	4	ARG	ARG	GLU	GLU	O	O	244 - 250	245 - 251
12	4	ARG	ARG	GLU	GLU	P	P	244 - 250	245 - 251
13	4	ARG	ARG	GLU	GLU	Q	Q	244 - 250	245 - 251
14	4	ARG	ARG	GLU	GLU	R	R	244 - 250	245 - 251
15	4	ARG	ARG	GLU	GLU	S	S	244 - 250	245 - 251
16	4	ARG	ARG	GLU	GLU	T	T	244 - 250	245 - 251
1	5	GLY	GLY	SER	SER	A	A	251 - 261	252 - 262
2	5	GLY	GLY	SER	SER	B	B	251 - 261	252 - 262
3	5	GLY	GLY	SER	SER	C	C	251 - 261	252 - 262
4	5	GLY	GLY	SER	SER	D	D	251 - 261	252 - 262
5	5	GLY	GLY	SER	SER	E	E	251 - 261	252 - 262
6	5	GLY	GLY	SER	SER	F	F	251 - 261	252 - 262
7	5	GLY	GLY	SER	SER	G	G	251 - 261	252 - 262
8	5	GLY	GLY	SER	SER	H	H	251 - 261	252 - 262
9	5	GLY	GLY	SER	SER	I	I	251 - 261	252 - 262
10	5	GLY	GLY	SER	SER	J	J	251 - 261	252 - 262
11	5	GLY	GLY	SER	SER	K	K	251 - 261	252 - 262
12	5	GLY	GLY	SER	SER	L	L	251 - 261	252 - 262
13	5	GLY	GLY	SER	SER	M	M	251 - 261	252 - 262
14	5	GLY	GLY	SER	SER	N	N	251 - 261	252 - 262
15	5	GLY	GLY	SER	SER	O	O	251 - 261	252 - 262
16	5	GLY	GLY	SER	SER	P	P	251 - 261	252 - 262
17	5	GLY	GLY	SER	SER	Q	Q	251 - 261	252 - 262
18	5	GLY	GLY	SER	SER	R	R	251 - 261	252 - 262
19	5	GLY	GLY	SER	SER	S	S	251 - 261	252 - 262
20	5	GLY	GLY	SER	SER	T	T	251 - 261	252 - 262

NCS ensembles :

ID
1
2
3
4
5

#1: Protein	2-KETO-4-PENTENOATE HYDRATASE / 2-HYDROXYPENTADIENOIC ACID HYDRATASE Mass: 29032.986 Da / Num. of mol.: 20 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Strain: K12 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / References: UniProt: P77608, 2-oxopent-4-enoate hydratase
#2: Chemical	... ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 38 / Source method: obtained synthetically / Formula: PO₄
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: K
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 233 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.76 Å³/Da / Density % sol: 67 % / Description: NONE
Crystal grow	pH: 3.2 / Details: 1M NA/K PHOSPHATE PH3.2

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.97625
Detector	Type: ADSC CCD / Detector: CCD / Date: Sep 1, 2007
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97625 Å / Relative weight: 1
Reflection	Resolution: 2.8→36.4 Å / Num. obs: 210704 / % possible obs: 97.9 % / Observed criterion σ(I): 0 / Redundancy: 2.2 % / B_iso Wilson estimate: 45.8 Å² / R_merge(I) obs: 0.14 / Net I/σ(I): 6.7
Reflection shell	Resolution: 2.8→2.95 Å / Redundancy: 2.1 % / R_merge(I) obs: 0.53 / Mean I/σ(I) obs: 1.8 / % possible all: 95.7

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0088	refinement
MOSFLM		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1SV6

1sv6

Resolution: 2.8→35.26 Å / Cor.coef. F_o:F_c: 0.903 / Cor.coef. F_o:F_c free: 0.893 / SU B: 11.987 / SU ML: 0.231 / Cross valid method: THROUGHOUT / ESU R: 0.643 / ESU R Free: 0.301 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DODECAHEDRON CAN BE OBTAINED BY DISPLAYING THREE ASYMMETRIC UNITS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23382	10564	5 %	RANDOM
R_work	0.22194	-	-	-
obs	0.22253	200121	97.88 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 35.637 Å²

	B_aniso -1	B_aniso -2
1-	0 Å²	0 Å²
2-	-	0 Å²
3-	-	-

Refinement step

Cycle: LAST / Resolution: 2.8→35.26 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	39720	0	230	233	40183

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	40552
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.313	1.962	55108
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.887	5	5220
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.06	24.194	1860
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.23	15	6600
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.025	15	340
X-RAY DIFFRACTION	r_chiral_restr	0.092	0.2	6280
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	30960
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	0.629	1.5	25960
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.359	2	41560
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.269	3	14592
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	4.083	4.5	13548
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
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	A	1405	tight positional	0.05	0.05
1	2	B	1405	tight positional	0.05	0.05
1	3	C	1405	tight positional	0.06	0.05
1	4	D	1405	tight positional	0.05	0.05
1	5	E	1405	tight positional	0.04	0.05
1	6	F	1405	tight positional	0.06	0.05
1	7	G	1405	tight positional	0.04	0.05
1	8	H	1405	tight positional	0.07	0.05
1	9	I	1405	tight positional	0.04	0.05
1	10	J	1405	tight positional	0.04	0.05
1	11	K	1405	tight positional	0.06	0.05
1	12	L	1405	tight positional	0.04	0.05
1	13	M	1405	tight positional	0.06	0.05
1	14	N	1405	tight positional	0.04	0.05
1	15	O	1405	tight positional	0.04	0.05
1	16	P	1405	tight positional	0.05	0.05
1	17	Q	1405	tight positional	0.06	0.05
1	18	R	1405	tight positional	0.04	0.05
1	19	S	1405	tight positional	0.08	0.05
1	20	T	1405	tight positional	0.04	0.05
2	1	A	90	tight positional	0.02	0.05
2	2	B	90	tight positional	0.02	0.05
2	3	D	90	tight positional	0.02	0.05
2	4	E	90	tight positional	0.02	0.05
2	5	H	90	tight positional	0.02	0.05
2	6	I	90	tight positional	0.02	0.05
2	7	J	90	tight positional	0.02	0.05
2	8	M	90	tight positional	0.02	0.05
2	9	N	90	tight positional	0.02	0.05
2	10	O	90	tight positional	0.02	0.05
2	11	P	90	tight positional	0.02	0.05
2	12	R	90	tight positional	0.02	0.05
2	13	S	90	tight positional	0.01	0.05
2	14	T	90	tight positional	0.02	0.05
3	1	A	351	tight positional	0.02	0.05
3	2	B	351	tight positional	0.02	0.05
3	3	C	351	tight positional	0.02	0.05
3	4	D	351	tight positional	0.02	0.05
3	5	E	351	tight positional	0.02	0.05
3	6	F	351	tight positional	0.02	0.05
3	7	G	351	tight positional	0.02	0.05
3	8	H	351	tight positional	0.02	0.05
3	9	I	351	tight positional	0.02	0.05
3	10	J	351	tight positional	0.02	0.05
3	11	K	351	tight positional	0.02	0.05
3	12	L	351	tight positional	0.03	0.05
3	13	M	351	tight positional	0.02	0.05
3	14	N	351	tight positional	0.02	0.05
3	15	O	351	tight positional	0.02	0.05
3	16	P	351	tight positional	0.02	0.05
3	17	Q	351	tight positional	0.02	0.05
3	18	R	351	tight positional	0.02	0.05
3	19	S	351	tight positional	0.02	0.05
3	20	T	351	tight positional	0.02	0.05
4	1	A	63	tight positional	0.02	0.05
4	2	B	63	tight positional	0.02	0.05
4	3	C	63	tight positional	0.02	0.05
4	4	D	63	tight positional	0.02	0.05
4	5	E	63	tight positional	0.02	0.05
4	6	H	63	tight positional	0.02	0.05
4	7	I	63	tight positional	0.02	0.05
4	8	J	63	tight positional	0.02	0.05
4	9	M	63	tight positional	0.02	0.05
4	10	N	63	tight positional	0.02	0.05
4	11	O	63	tight positional	0.02	0.05
4	12	P	63	tight positional	0.02	0.05
4	13	Q	63	tight positional	0.02	0.05
4	14	R	63	tight positional	0.02	0.05
4	15	S	63	tight positional	0.02	0.05
4	16	T	63	tight positional	0.02	0.05
5	1	A	69	tight positional	0.02	0.05
5	2	B	69	tight positional	0.02	0.05
5	3	C	69	tight positional	0.02	0.05
5	4	D	69	tight positional	0.02	0.05
5	5	E	69	tight positional	0.02	0.05
5	6	F	69	tight positional	0.02	0.05
5	7	G	69	tight positional	0.02	0.05
5	8	H	69	tight positional	0.02	0.05
5	9	I	69	tight positional	0.02	0.05
5	10	J	69	tight positional	0.02	0.05
5	11	K	69	tight positional	0.02	0.05
5	12	L	69	tight positional	0.02	0.05
5	13	M	69	tight positional	0.02	0.05
5	14	N	69	tight positional	0.02	0.05
5	15	O	69	tight positional	0.02	0.05
5	16	P	69	tight positional	0.02	0.05
5	17	Q	69	tight positional	0.02	0.05
5	18	R	69	tight positional	0.02	0.05
5	19	S	69	tight positional	0.02	0.05
5	20	T	69	tight positional	0.02	0.05
1	1	A	1405	tight thermal	0.04	0.5
1	2	B	1405	tight thermal	0.04	0.5
1	3	C	1405	tight thermal	0.04	0.5
1	4	D	1405	tight thermal	0.04	0.5
1	5	E	1405	tight thermal	0.04	0.5
1	6	F	1405	tight thermal	0.04	0.5
1	7	G	1405	tight thermal	0.04	0.5
1	8	H	1405	tight thermal	0.04	0.5
1	9	I	1405	tight thermal	0.04	0.5
1	10	J	1405	tight thermal	0.04	0.5
1	11	K	1405	tight thermal	0.04	0.5
1	12	L	1405	tight thermal	0.04	0.5
1	13	M	1405	tight thermal	0.04	0.5
1	14	N	1405	tight thermal	0.04	0.5
1	15	O	1405	tight thermal	0.03	0.5
1	16	P	1405	tight thermal	0.04	0.5
1	17	Q	1405	tight thermal	0.04	0.5
1	18	R	1405	tight thermal	0.04	0.5
1	19	S	1405	tight thermal	0.04	0.5
1	20	T	1405	tight thermal	0.04	0.5
2	1	A	90	tight thermal	0.03	0.5
2	2	B	90	tight thermal	0.04	0.5
2	3	D	90	tight thermal	0.03	0.5
2	4	E	90	tight thermal	0.04	0.5
2	5	H	90	tight thermal	0.03	0.5
2	6	I	90	tight thermal	0.04	0.5
2	7	J	90	tight thermal	0.04	0.5
2	8	M	90	tight thermal	0.03	0.5
2	9	N	90	tight thermal	0.03	0.5
2	10	O	90	tight thermal	0.04	0.5
2	11	P	90	tight thermal	0.03	0.5
2	12	R	90	tight thermal	0.03	0.5
2	13	S	90	tight thermal	0.04	0.5
2	14	T	90	tight thermal	0.04	0.5
3	1	A	351	tight thermal	0.04	0.5
3	2	B	351	tight thermal	0.04	0.5
3	3	C	351	tight thermal	0.04	0.5
3	4	D	351	tight thermal	0.04	0.5
3	5	E	351	tight thermal	0.04	0.5
3	6	F	351	tight thermal	0.04	0.5
3	7	G	351	tight thermal	0.05	0.5
3	8	H	351	tight thermal	0.03	0.5
3	9	I	351	tight thermal	0.04	0.5
3	10	J	351	tight thermal	0.04	0.5
3	11	K	351	tight thermal	0.04	0.5
3	12	L	351	tight thermal	0.05	0.5
3	13	M	351	tight thermal	0.03	0.5
3	14	N	351	tight thermal	0.04	0.5
3	15	O	351	tight thermal	0.04	0.5
3	16	P	351	tight thermal	0.04	0.5
3	17	Q	351	tight thermal	0.04	0.5
3	18	R	351	tight thermal	0.04	0.5
3	19	S	351	tight thermal	0.04	0.5
3	20	T	351	tight thermal	0.04	0.5
4	1	A	63	tight thermal	0.04	0.5
4	2	B	63	tight thermal	0.03	0.5
4	3	C	63	tight thermal	0.04	0.5
4	4	D	63	tight thermal	0.04	0.5
4	5	E	63	tight thermal	0.04	0.5
4	6	H	63	tight thermal	0.03	0.5
4	7	I	63	tight thermal	0.04	0.5
4	8	J	63	tight thermal	0.03	0.5
4	9	M	63	tight thermal	0.04	0.5
4	10	N	63	tight thermal	0.03	0.5
4	11	O	63	tight thermal	0.03	0.5
4	12	P	63	tight thermal	0.04	0.5
4	13	Q	63	tight thermal	0.04	0.5
4	14	R	63	tight thermal	0.04	0.5
4	15	S	63	tight thermal	0.03	0.5
4	16	T	63	tight thermal	0.03	0.5
5	1	A	69	tight thermal	0.04	0.5
5	2	B	69	tight thermal	0.04	0.5
5	3	C	69	tight thermal	0.04	0.5
5	4	D	69	tight thermal	0.03	0.5
5	5	E	69	tight thermal	0.05	0.5
5	6	F	69	tight thermal	0.04	0.5
5	7	G	69	tight thermal	0.09	0.5
5	8	H	69	tight thermal	0.04	0.5
5	9	I	69	tight thermal	0.04	0.5
5	10	J	69	tight thermal	0.03	0.5
5	11	K	69	tight thermal	0.06	0.5
5	12	L	69	tight thermal	0.05	0.5
5	13	M	69	tight thermal	0.04	0.5
5	14	N	69	tight thermal	0.04	0.5
5	15	O	69	tight thermal	0.03	0.5
5	16	P	69	tight thermal	0.04	0.5
5	17	Q	69	tight thermal	0.04	0.5
5	18	R	69	tight thermal	0.04	0.5
5	19	S	69	tight thermal	0.05	0.5
5	20	T	69	tight thermal	0.04	0.5

LS refinement shell

Resolution: 2.8→2.872 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.327	774	-
R_work	0.326	14320	-
obs	-	-	95.35 %

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