PDB-4v4f: The structure of the trp RNA-binding attenuation protein (TRAP) b...

ID or keywords:

Entry

Database: PDB / ID: 4v4f

Title

The structure of the trp RNA-binding attenuation protein (TRAP) bound to a RNA molecule containing UAGAU repeats

Components

5'-R(*UP*AP*GP*AP*UP)-3'
TRANSCRIPTION ATTENUATION PROTEIN MTRB

Keywords

RNA BINDING PROTEIN / TRANSCRIPTION ATTENUATION / RNA-BINDING PROTEIN / TRP RNA

Function / homology

Function and homology information

DNA-templated transcription termination / regulation of DNA-templated transcription / RNA binding / identical protein binding
Similarity search - Function

Biological species

BACILLUS STEAROTHERMOPHILUS (bacteria)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Hopcroft, N.H. / Manfredo, A. / Wendt, A.L. / Brzozowski, A.M. / Gollnick, P. / Antson, A.A.

Citation

Journal: J.Mol.Biol. / Year: 2004
Title: The Interaction of RNA with Trap: The Role of Triplet Repeats and Separating Spacer Nucleotides
Authors: Hopcroft, N.H. / Manfredo, A. / Wendt, A.L. / Brzozowski, A.M. / Gollnick, P. / Antson, A.A.

History

Deposition	Dec 8, 2003	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 9, 2014	Provider: repository / Type: Initial release
Supersession	Dec 10, 2014	ID: 1UTF, 1UTV
Revision 1.1	Dec 10, 2014	Group: Other
Revision 1.2	Jul 29, 2020	Group: Advisory / Source and taxonomy Category: pdbx_entity_src_syn / pdbx_unobs_or_zero_occ_atoms Item: _pdbx_entity_src_syn.ncbi_taxonomy_id / _pdbx_entity_src_syn.organism_scientific
Revision 1.3	Jan 10, 2024	Group: Advisory / Data collection ...Advisory / 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 / pdbx_unobs_or_zero_occ_atoms Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4v4f.cif.gz	714 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4v4f_validation.pdf.gz	998.9 KB	Display	wwPDB validaton report
Full document	4v4f_full_validation.pdf.gz	1 MB	Display
Data in XML	4v4f_validation.xml.gz	155.6 KB	Display
Data in CIF	4v4f_validation.cif.gz	219.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/v4/4v4f ftp://data.pdbj.org/pub/pdb/validation_reports/v4/4v4f	HTTPS FTP

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Related structure data

Related structure data	1utdC 1c9sS 1gtf 1gtn 1qaw S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3aqd-1 5eey-1 3aqd-2 5eeu-1 1wap-1 5ef2-1 3zte-1 5eeu-2 1gtf-1 1utd-1 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

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	#228 - Dec 2018 Directed Evolution of Enzymes similarity (1)

Deposited unit

A0: 5'-R(*UP*AP*GP*AP*UP)-3'

A1: 5'-R(*UP*AP*GP*AP*UP)-3'

A2: 5'-R(*UP*AP*GP*AP*UP)-3'

A3: 5'-R(*UP*AP*GP*AP*UP)-3'

A4: 5'-R(*UP*AP*GP*AP*UP)-3'

A5: 5'-R(*UP*AP*GP*AP*UP)-3'

A6: 5'-R(*UP*AP*GP*AP*UP)-3'

A7: 5'-R(*UP*AP*GP*AP*UP)-3'

A8: 5'-R(*UP*AP*GP*AP*UP)-3'

A9: 5'-R(*UP*AP*GP*AP*UP)-3'

AA: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AB: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AC: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AD: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AE: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AF: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AG: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AH: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AI: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AJ: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AK: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AL: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AM: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AN: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AO: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AP: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AQ: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AR: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AS: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AT: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AU: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AV: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AZ: 5'-R(*UP*AP*GP*AP*UP)-3'

B0: 5'-R(*UP*AP*GP*AP*UP)-3'

B1: 5'-R(*UP*AP*GP*AP*UP)-3'

B2: 5'-R(*UP*AP*GP*AP*UP)-3'

B3: 5'-R(*UP*AP*GP*AP*UP)-3'

B4: 5'-R(*UP*AP*GP*AP*UP)-3'

B5: 5'-R(*UP*AP*GP*AP*UP)-3'

B6: 5'-R(*UP*AP*GP*AP*UP)-3'

B7: 5'-R(*UP*AP*GP*AP*UP)-3'

B8: 5'-R(*UP*AP*GP*AP*UP)-3'

B9: 5'-R(*UP*AP*GP*AP*UP)-3'

BA: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BB: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BC: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BD: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BE: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BF: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BG: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BH: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BI: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BJ: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BK: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BL: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BM: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BN: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BO: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BP: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BQ: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BR: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BS: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BT: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BU: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BV: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BZ: 5'-R(*UP*AP*GP*AP*UP)-3'

hetero molecules

407 kDa, 66 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A0: 5'-R(*UP*AP*GP*AP*UP)-3'

A1: 5'-R(*UP*AP*GP*AP*UP)-3'

A2: 5'-R(*UP*AP*GP*AP*UP)-3'

A3: 5'-R(*UP*AP*GP*AP*UP)-3'

A4: 5'-R(*UP*AP*GP*AP*UP)-3'

A5: 5'-R(*UP*AP*GP*AP*UP)-3'

A6: 5'-R(*UP*AP*GP*AP*UP)-3'

A7: 5'-R(*UP*AP*GP*AP*UP)-3'

A8: 5'-R(*UP*AP*GP*AP*UP)-3'

A9: 5'-R(*UP*AP*GP*AP*UP)-3'

AA: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AB: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AC: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AD: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AE: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AF: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AG: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AH: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AI: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AJ: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AK: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AZ: 5'-R(*UP*AP*GP*AP*UP)-3'

hetero molecules

defined by author&software
110 kDa, 22 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

AL: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AM: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AN: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AO: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AP: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AQ: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AR: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AS: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AT: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AU: TRANSCRIPTION ATTENUATION PROTEIN MTRB

AV: TRANSCRIPTION ATTENUATION PROTEIN MTRB

hetero molecules

defined by author&software
93.1 kDa, 11 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

B0: 5'-R(*UP*AP*GP*AP*UP)-3'

B1: 5'-R(*UP*AP*GP*AP*UP)-3'

B2: 5'-R(*UP*AP*GP*AP*UP)-3'

B3: 5'-R(*UP*AP*GP*AP*UP)-3'

B4: 5'-R(*UP*AP*GP*AP*UP)-3'

B5: 5'-R(*UP*AP*GP*AP*UP)-3'

B6: 5'-R(*UP*AP*GP*AP*UP)-3'

B7: 5'-R(*UP*AP*GP*AP*UP)-3'

B8: 5'-R(*UP*AP*GP*AP*UP)-3'

B9: 5'-R(*UP*AP*GP*AP*UP)-3'

BA: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BB: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BC: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BD: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BE: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BF: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BG: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BH: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BI: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BJ: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BK: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BZ: 5'-R(*UP*AP*GP*AP*UP)-3'

hetero molecules

defined by author&software
110 kDa, 22 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

BL: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BM: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BN: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BO: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BP: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BQ: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BR: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BS: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BT: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BU: TRANSCRIPTION ATTENUATION PROTEIN MTRB

BV: TRANSCRIPTION ATTENUATION PROTEIN MTRB

hetero molecules

defined by author&software
93.1 kDa, 11 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	113.907, 133.986, 232.826
Angle α, β, γ (deg.)	90.00, 100.11, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	3	AA	8 - 72
2	1	1	3	AB	8 - 72
3	1	1	3	AC	8 - 72
4	1	1	3	AD	8 - 72
5	1	1	3	AE	8 - 72
6	1	1	3	AF	8 - 72
7	1	1	3	AG	8 - 72
8	1	1	3	AH	8 - 72
9	1	1	3	AI	8 - 72
10	1	1	3	AJ	8 - 72
11	1	1	3	AK	8 - 72
12	1	1	3	BA	8 - 72
13	1	1	3	BB	8 - 72
14	1	1	3	BC	8 - 72
15	1	1	3	BD	8 - 72
16	1	1	3	BE	8 - 72
17	1	1	3	BF	8 - 72
18	1	1	3	BG	8 - 72
19	1	1	3	BH	8 - 72
20	1	1	3	BI	8 - 72
21	1	1	3	BJ	8 - 72
22	1	1	3	BK	8 - 72
1	2	1	1	AB	101
2	2	1	1	AC	101
3	2	1	1	AD	101
4	2	1	1	AE	101
5	2	1	1	AF	101
6	2	1	1	AG	101
7	2	1	1	AH	101
8	2	1	1	AI	101
9	2	1	1	AJ	101
10	2	1	1	AK	101
11	2	1	1	AA	101
12	2	1	1	BB	101
13	2	1	1	BC	101
14	2	1	1	BD	101
15	2	1	1	BE	101
16	2	1	1	BF	101
17	2	1	1	BG	101
18	2	1	1	BH	101 - 81
19	2	1	1	BI	101 - 81
20	2	1	1	BJ	101 - 81
21	2	1	1	BK	101 - 81
22	2	1	1	BA	101 - 81
1	1	2	4	A1	102
2	1	2	4	A2	102
3	1	2	4	A3	102
4	1	2	4	A4	102
5	1	2	4	A5	102
6	1	2	4	A7	102
7	1	2	4	A8	102
8	1	2	4	AZ	102
9	1	2	4	B0	102
10	1	2	4	B1	102
11	1	2	4	B3	102
12	1	2	4	B4	102
13	1	2	4	B5	102
14	1	2	4	B6	102
15	1	2	4	B7	102
16	1	2	4	B8	102
17	1	2	4	B9	102
18	1	2	4	BZ	102
1	1	3	4	A0	102
2	1	3	4	A6	102
3	1	3	4	A9	102
4	1	3	4	B2	102
1	1	4	4	A0	103 - 105
2	1	4	4	A1	103 - 105
3	1	4	4	A2	103 - 105
4	1	4	4	A3	103 - 105
5	1	4	4	A4	103 - 105
6	1	4	4	A5	103 - 105
7	1	4	4	A6	103 - 105
8	1	4	4	A7	103 - 105
9	1	4	4	A8	103 - 105
10	1	4	4	A9	103 - 105
11	1	4	4	AZ	103 - 105
12	1	4	4	B0	103 - 105
13	1	4	4	B1	103 - 105
14	1	4	4	B2	103 - 105
15	1	4	4	B3	103 - 105
16	1	4	4	B4	103 - 105
17	1	4	4	B5	103 - 105
18	1	4	4	B6	103 - 105
19	1	4	4	B7	103 - 105
20	1	4	4	B8	103 - 105
21	1	4	4	B9	103 - 105
22	1	4	4	BZ	103 - 105
1	1	5	3	AL	208 - 272
2	1	5	3	AM	208 - 272
3	1	5	3	AN	208 - 272
4	1	5	3	AO	208 - 272
5	1	5	3	AP	208 - 272
6	1	5	3	AQ	208 - 272
7	1	5	3	AR	208 - 272
8	1	5	3	AS	208 - 272
9	1	5	3	AT	208 - 272
10	1	5	3	AU	208 - 272
11	1	5	3	AV	208 - 272
12	1	5	3	BL	8 - 72
13	1	5	3	BM	8 - 72
14	1	5	3	BN	8 - 72
15	1	5	3	BO	8 - 72
16	1	5	3	BP	8 - 72
17	1	5	3	BQ	8 - 72
18	1	5	3	BR	8 - 72
19	1	5	3	BS	8 - 72
20	1	5	3	BT	8 - 72
21	1	5	3	BU	8 - 72
22	1	5	3	BV	8 - 72
1	2	5	1	AM	301
2	2	5	1	AN	301
3	2	5	1	AO	301
4	2	5	1	AP	301
5	2	5	1	AQ	301
6	2	5	1	AR	301
7	2	5	1	AS	301
8	2	5	1	AT	301
9	2	5	1	AU	301
10	2	5	1	AV	301
11	2	5	1	AL	301
12	2	5	1	BM	101
13	2	5	1	BN	101
14	2	5	1	BO	101
15	2	5	1	BP	101
16	2	5	1	BQ	101
17	2	5	1	BR	101
18	2	5	1	BS	101
19	2	5	1	BT	101
20	2	5	1	BU	101
21	2	5	1	BV	101
22	2	5	1	BL	101

NCS ensembles :

ID
1
2
3
4
5

#1: RNA chain	... 5'-R(UPAPGPAPUP)-3' Mass: 1570.992 Da / Num. of mol.: 22 / Source method: obtained synthetically / Details: SYNTHETIC RNA IN-VITRO TRANSCRIPTION / Source: (synth.) synthetic construct*
#2: Protein	... TRANSCRIPTION ATTENUATION PROTEIN MTRB / TRYPTOPHAN RNA-BINDING ATTENUATOR PROTEIN / TRP RNA-BINDING ATTENUATION PROTEIN / TRAP Mass: 8257.377 Da / Num. of mol.: 44 Source method: isolated from a genetically manipulated source Details: TWO PROTEIN 11MERS (CHAINS A-K AND L-V) / Source: (gene. exp.) BACILLUS STEAROTHERMOPHILUS (bacteria) / Plasmid: PTZSTMTRB / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): SG62052/PGP1-2 / References: UniProt: Q9X6J6
#3: Chemical	... ChemComp-TRP / TRYPTOPHAN Type: L-peptide linking / Mass: 204.225 Da / Num. of mol.: 44 / Source method: obtained synthetically / Formula: C₁₁H₁₂N₂O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3318 / Source method: isolated from a natural source / Formula: H₂O
Compound details	REQUIRED FOR TRANSCRIPTION REGULATION IN THE TRP OPERON. THIS TRANS-ACTING FACTOR SEEMS TO ...REQUIRED FOR TRANSCRIPTION REGULATION IN THE TRP OPERON. THIS TRANS-ACTING FACTOR SEEMS TO RECOGNIZE A 10 BASES NUCLEOTIDE SEQUENCE IN THE TRP LEADER TRANSCRIPT CAUSING TRANSCRIPTION TERMINATION.
Sequence details	RNA MOLECULE CONTAINS 11 UAG TRIPLETS SEPARATED BY AU DINUCLEOTIDES, RNA IS PRESENT IN RESIDUES 101- ...RNA MOLECULE CONTAINS 11 UAG TRIPLETS SEPARATED BY AU DINUCLEOTIDES, RNA IS PRESENT IN RESIDUES 101-105 IN CHAINS A-K OF THE STRUCTURE

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 4.4 Å³/Da / Density % sol: 72.02 %
Crystal grow	pH: 8 Details: 0.2M K-GLUTAMATE, 50 MM TRIETHANOLAMINE PH8.0, 10MM MGCL2, 8-11% MONOMETHYL ETHER PEG 2000, +0.4M KCL AT END, pH 8.00

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Data collection

Diffraction	Mean temperature: 120 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-2 / Wavelength: 0.9336
Detector	Date: Jun 15, 2002
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9336 Å / Relative weight: 1
Reflection	Resolution: 1.9→35 Å / Num. obs: 251906 / % possible obs: 92.2 % / Redundancy: 3.3 % / R_merge(I) obs: 0.056 / Net I/σ(I): 19.3
Reflection shell	Resolution: 1.9→1.97 Å / Redundancy: 2.2 % / R_merge(I) obs: 0.284 / Mean I/σ(I) obs: 2.7 / % possible all: 58

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Processing

Software

Name	Version	Classification
AMoRE		model building
REFMAC	5.1.24	refinement
DENZO		data reduction
SCALEPACK		data scaling
AMoRE		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1C9S

1c9s

Resolution: 1.9→20 Å / Cor.coef. F_o:F_c: 0.957 / Cor.coef. F_o:F_c free: 0.936 / SU B: 4.03 / SU ML: 0.118 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.165 / ESU R Free: 0.153 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.236	1248	0.5 %	RANDOM
R_work	0.186	-	-	-
obs	0.186	249451	100 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 13.53 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.93 Å²	0 Å²	2.02 Å²
2-	-	-1.32 Å²	0 Å²
3-	-	-	-0.91 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11960	584	330	1682	14556

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.021	26139
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.422	1.976	35342
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.164	5	3044
X-RAY DIFFRACTION	r_dihedral_angle_2_deg
X-RAY DIFFRACTION	r_dihedral_angle_3_deg
X-RAY DIFFRACTION	r_dihedral_angle_4_deg
X-RAY DIFFRACTION	r_chiral_restr	0.106	0.2	4032
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	19017
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.194	0.2	10117
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	0.165	0.2	2770
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	0.242	0.2	57
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.2	0.2	60
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	1.206	2	15306
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.148	4	24515
X-RAY DIFFRACTION	r_scbond_it	5.166	10	10833
X-RAY DIFFRACTION	r_scangle_it	6.588	15	10827
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	AA	275	tight positional	0.07	0.1
1	2	AB	275	tight positional	0.06	0.1
1	3	AC	275	tight positional	0.07	0.1
1	4	AD	275	tight positional	0.06	0.1
1	5	AE	275	tight positional	0.07	0.1
1	6	AF	275	tight positional	0.07	0.1
1	7	AG	275	tight positional	0.08	0.1
1	8	AH	275	tight positional	0.07	0.1
1	9	AI	275	tight positional	0.08	0.1
1	10	AJ	275	tight positional	0.06	0.1
1	11	AK	275	tight positional	0.06	0.1
1	12	AL	275	tight positional	0.09	0.1
1	13	AM	275	tight positional	0.07	0.1
1	14	AN	275	tight positional	0.07	0.1
1	15	AO	275	tight positional	0.06	0.1
1	16	AP	275	tight positional	0.07	0.1
1	17	AQ	275	tight positional	0.07	0.1
1	18	AR	275	tight positional	0.07	0.1
1	19	AS	275	tight positional	0.07	0.1
1	20	AT	275	tight positional	0.07	0.1
1	21	AU	275	tight positional	0.06	0.1
1	22	AV	275	tight positional	0.06	0.1
5	1	AA	273	tight positional	0.07	0.1
5	2	AB	273	tight positional	0.06	0.1
5	3	AC	273	tight positional	0.07	0.1
5	4	AD	273	tight positional	0.08	0.1
5	5	AE	273	tight positional	0.09	0.1
5	6	AF	273	tight positional	0.08	0.1
5	7	AG	273	tight positional	0.08	0.1
5	8	AH	273	tight positional	0.08	0.1
5	9	AI	273	tight positional	0.09	0.1
5	10	AJ	273	tight positional	0.08	0.1
5	11	AK	273	tight positional	0.07	0.1
5	12	AL	273	tight positional	0.07	0.1
5	13	AM	273	tight positional	0.07	0.1
5	14	AN	273	tight positional	0.08	0.1
5	15	AO	273	tight positional	0.07	0.1
5	16	AP	273	tight positional	0.08	0.1
5	17	AQ	273	tight positional	0.08	0.1
5	18	AR	273	tight positional	0.1	0.1
5	19	AS	273	tight positional	0.07	0.1
5	20	AT	273	tight positional	0.07	0.1
5	21	AU	273	tight positional	0.07	0.1
5	22	AV	273	tight positional	0.09	0.1
2	1	AB	22	medium positional	0.15	0.2
2	2	AC	22	medium positional	0.11	0.2
2	3	AD	22	medium positional	0.25	0.2
2	4	AE	22	medium positional	0.14	0.2
2	5	AF	22	medium positional	0.2	0.2
2	6	AH	22	medium positional	0.2	0.2
2	7	AI	22	medium positional	0.09	0.2
2	8	AK	22	medium positional	0.08	0.2
2	9	AL	22	medium positional	0.18	0.2
2	10	AM	22	medium positional	0.21	0.2
2	11	AO	22	medium positional	0.2	0.2
2	12	AP	22	medium positional	0.18	0.2
2	13	AQ	22	medium positional	0.1	0.2
2	14	AR	22	medium positional	0.15	0.2
2	15	AS	22	medium positional	0.11	0.2
2	16	AT	22	medium positional	0.14	0.2
2	17	AU	22	medium positional	0.15	0.2
2	18	AV	22	medium positional	0.12	0.2
3	1	AA	18	medium positional	0.08	0.2
3	2	AG	18	medium positional	0.06	0.2
3	3	AJ	18	medium positional	0.12	0.2
3	4	AN	18	medium positional	0.05	0.2
4	1	AA	23	medium positional	0.08	0.2
4	2	AB	23	medium positional	0.09	0.2
4	3	AC	23	medium positional	0.05	0.2
4	4	AD	23	medium positional	0.05	0.2
4	5	AE	23	medium positional	0.05	0.2
4	6	AF	23	medium positional	0.07	0.2
4	7	AG	23	medium positional	0.1	0.2
4	8	AH	23	medium positional	0.09	0.2
4	9	AI	23	medium positional	0.12	0.2
4	10	AJ	23	medium positional	0.1	0.2
4	11	AK	23	medium positional	0.06	0.2
4	12	AL	23	medium positional	0.08	0.2
4	13	AM	23	medium positional	0.11	0.2
4	14	AN	23	medium positional	0.1	0.2
4	15	AO	23	medium positional	0.09	0.2
4	16	AP	23	medium positional	0.12	0.2
4	17	AQ	23	medium positional	0.06	0.2
4	18	AR	23	medium positional	0.1	0.2
4	19	AS	23	medium positional	0.09	0.2
4	20	AT	23	medium positional	0.07	0.2
4	21	AU	23	medium positional	0.08	0.2
4	22	AV	23	medium positional	0.06	0.2
1	1	AA	244	loose positional	0.31	2
1	2	AB	244	loose positional	0.31	2
1	3	AC	244	loose positional	0.29	2
1	4	AD	244	loose positional	0.3	2
1	5	AE	244	loose positional	0.32	2
1	6	AF	244	loose positional	0.37	2
1	7	AG	244	loose positional	0.26	2
1	8	AH	244	loose positional	0.42	2
1	9	AI	244	loose positional	0.47	2
1	10	AJ	244	loose positional	0.24	2
1	11	AK	244	loose positional	0.24	2
1	12	AL	244	loose positional	0.36	2
1	13	AM	244	loose positional	0.26	2
1	14	AN	244	loose positional	0.24	2
1	15	AO	244	loose positional	0.32	2
1	16	AP	244	loose positional	0.31	2
1	17	AQ	244	loose positional	0.26	2
1	18	AR	244	loose positional	0.24	2
1	19	AS	244	loose positional	0.36	2
1	20	AT	244	loose positional	0.34	2
1	21	AU	244	loose positional	0.22	2
1	22	AV	244	loose positional	0.26	2
5	1	AA	244	loose positional	0.48	2
5	2	AB	244	loose positional	0.43	2
5	3	AC	244	loose positional	0.5	2
5	4	AD	244	loose positional	0.61	2
5	5	AE	244	loose positional	1.01	2
5	6	AF	244	loose positional	0.46	2
5	7	AG	244	loose positional	0.57	2
5	8	AH	244	loose positional	0.52	2
5	9	AI	244	loose positional	0.79	2
5	10	AJ	244	loose positional	0.59	2
5	11	AK	244	loose positional	0.51	2
5	12	AL	244	loose positional	0.64	2
5	13	AM	244	loose positional	0.55	2
5	14	AN	244	loose positional	0.5	2
5	15	AO	244	loose positional	0.5	2
5	16	AP	244	loose positional	0.54	2
5	17	AQ	244	loose positional	0.55	2
5	18	AR	244	loose positional	0.81	2
5	19	AS	244	loose positional	0.56	2
5	20	AT	244	loose positional	0.49	2
5	21	AU	244	loose positional	0.49	2
5	22	AV	244	loose positional	0.87	2
1	1	AA	275	tight thermal	1.37	2
1	2	AB	275	tight thermal	1.19	2
1	3	AC	275	tight thermal	1.02	2
1	4	AD	275	tight thermal	1.06	2
1	5	AE	275	tight thermal	1.12	2
1	6	AF	275	tight thermal	1.01	2
1	7	AG	275	tight thermal	1.18	2
1	8	AH	275	tight thermal	1.12	2
1	9	AI	275	tight thermal	1	2
1	10	AJ	275	tight thermal	1.04	2
1	11	AK	275	tight thermal	0.98	2
1	12	AL	275	tight thermal	1.1	2
1	13	AM	275	tight thermal	1.17	2
1	14	AN	275	tight thermal	1	2
1	15	AO	275	tight thermal	1.04	2
1	16	AP	275	tight thermal	1.11	2
1	17	AQ	275	tight thermal	0.97	2
1	18	AR	275	tight thermal	1.35	2
1	19	AS	275	tight thermal	1.03	2
1	20	AT	275	tight thermal	1	2
1	21	AU	275	tight thermal	1.03	2
1	22	AV	275	tight thermal	1.1	2
5	1	AA	273	tight thermal	0.86	2
5	2	AB	273	tight thermal	0.9	2
5	3	AC	273	tight thermal	1	2
5	4	AD	273	tight thermal	0.93	2
5	5	AE	273	tight thermal	0.94	2
5	6	AF	273	tight thermal	1.01	2
5	7	AG	273	tight thermal	1.2	2
5	8	AH	273	tight thermal	1.04	2
5	9	AI	273	tight thermal	1.05	2
5	10	AJ	273	tight thermal	0.98	2
5	11	AK	273	tight thermal	0.91	2
5	12	AL	273	tight thermal	0.96	2
5	13	AM	273	tight thermal	1.07	2
5	14	AN	273	tight thermal	1.32	2
5	15	AO	273	tight thermal	0.95	2
5	16	AP	273	tight thermal	1	2
5	17	AQ	273	tight thermal	0.89	2
5	18	AR	273	tight thermal	0.99	2
5	19	AS	273	tight thermal	1.01	2
5	20	AT	273	tight thermal	1.24	2
5	21	AU	273	tight thermal	0.96	2
5	22	AV	273	tight thermal	1.06	2
2	1	AB	22	medium thermal	3.12	5
2	2	AC	22	medium thermal	1.78	5
2	3	AD	22	medium thermal	2.64	5
2	4	AE	22	medium thermal	3	5
2	5	AF	22	medium thermal	3.02	5
2	6	AH	22	medium thermal	4.04	5
2	7	AI	22	medium thermal	3.8	5
2	8	AK	22	medium thermal	3.08	5
2	9	AL	22	medium thermal	4.68	5
2	10	AM	22	medium thermal	2.56	5
2	11	AO	22	medium thermal	2.98	5
2	12	AP	22	medium thermal	2.97	5
2	13	AQ	22	medium thermal	2.04	5
2	14	AR	22	medium thermal	5.05	5
2	15	AS	22	medium thermal	2.67	5
2	16	AT	22	medium thermal	3.63	5
2	17	AU	22	medium thermal	3.52	5
2	18	AV	22	medium thermal	3.37	5
3	1	AA	18	medium thermal	2.57	5
3	2	AG	18	medium thermal	2.93	5
3	3	AJ	18	medium thermal	4.7	5
3	4	AN	18	medium thermal	3.55	5
4	1	AA	23	medium thermal	3.07	5
4	2	AB	23	medium thermal	2.94	5
4	3	AC	23	medium thermal	3.1	5
4	4	AD	23	medium thermal	3.82	5
4	5	AE	23	medium thermal	2.58	5
4	6	AF	23	medium thermal	3.87	5
4	7	AG	23	medium thermal	3.41	5
4	8	AH	23	medium thermal	3.32	5
4	9	AI	23	medium thermal	4.58	5
4	10	AJ	23	medium thermal	2.9	5
4	11	AK	23	medium thermal	2.26	5
4	12	AL	23	medium thermal	5.65	5
4	13	AM	23	medium thermal	4.39	5
4	14	AN	23	medium thermal	5.3	5
4	15	AO	23	medium thermal	2.37	5
4	16	AP	23	medium thermal	4.21	5
4	17	AQ	23	medium thermal	3.87	5
4	18	AR	23	medium thermal	5.45	5
4	19	AS	23	medium thermal	2.11	5
4	20	AT	23	medium thermal	2.75	5
4	21	AU	23	medium thermal	2.98	5
4	22	AV	23	medium thermal	2.75	5
1	1	AA	244	loose thermal	3.52	10
1	2	AB	244	loose thermal	2.97	10
1	3	AC	244	loose thermal	3.05	10
1	4	AD	244	loose thermal	2.91	10
1	5	AE	244	loose thermal	2.89	10
1	6	AF	244	loose thermal	3.31	10
1	7	AG	244	loose thermal	3.06	10
1	8	AH	244	loose thermal	3.14	10
1	9	AI	244	loose thermal	3.28	10
1	10	AJ	244	loose thermal	2.95	10
1	11	AK	244	loose thermal	3.15	10
1	12	AL	244	loose thermal	3.45	10
1	13	AM	244	loose thermal	2.89	10
1	14	AN	244	loose thermal	2.75	10
1	15	AO	244	loose thermal	2.95	10
1	16	AP	244	loose thermal	2.73	10
1	17	AQ	244	loose thermal	2.81	10
1	18	AR	244	loose thermal	3.42	10
1	19	AS	244	loose thermal	3.13	10
1	20	AT	244	loose thermal	3.53	10
1	21	AU	244	loose thermal	3.13	10
1	22	AV	244	loose thermal	2.85	10
5	1	AA	244	loose thermal	3.13	10
5	2	AB	244	loose thermal	2.92	10
5	3	AC	244	loose thermal	2.82	10
5	4	AD	244	loose thermal	2.91	10
5	5	AE	244	loose thermal	3.7	10
5	6	AF	244	loose thermal	3.17	10
5	7	AG	244	loose thermal	3.29	10
5	8	AH	244	loose thermal	3.46	10
5	9	AI	244	loose thermal	3.98	10
5	10	AJ	244	loose thermal	3.54	10
5	11	AK	244	loose thermal	2.91	10
5	12	AL	244	loose thermal	3.33	10
5	13	AM	244	loose thermal	3.38	10
5	14	AN	244	loose thermal	3.53	10
5	15	AO	244	loose thermal	3.13	10
5	16	AP	244	loose thermal	2.99	10
5	17	AQ	244	loose thermal	3.36	10
5	18	AR	244	loose thermal	3.1	10
5	19	AS	244	loose thermal	3.35	10
5	20	AT	244	loose thermal	3.31	10
5	21	AU	244	loose thermal	3.29	10
5	22	AV	244	loose thermal	3.46	10

LS refinement shell

Resolution: 1.9→1.95 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.224	60
R_work	0.181	12084

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	2.8778	-0.5497	-0.8891	1.4036	-1.6857	6.8965	-0.08	0.096	-0.1175	0.0094	0.1703	0.2348	0.2875	-0.5141	-0.0903	0.0604	-0.053	-0.0988	0.3063	0.008	0.1855	-9.9983	-14.9886	62.6831
2	2.9422	-0.0373	-1.8958	3.5099	-1.9954	6.0924	-0.0649	0.1408	0.0324	0.2118	0.1772	0.3407	0.0904	-0.425	-0.1123	0.1368	0.0194	0.0054	0.2327	0.0236	0.2452	-26.7116	-6.1581	91.4535
3	1.0517	-0.2562	-1.7732	2.8267	-1.6926	4.8938	-0.1027	0.1999	-0.0161	-0.0311	0.1081	0.3099	0.2198	-0.435	-0.0054	0.0718	-0.0044	-0.0875	0.3536	0.0445	0.2076	-13.9354	-0.1575	60.7243
4	2.7483	0.5676	-2.2028	4.646	-2.1679	5.0122	0.0302	0.1953	0.1033	0.2279	0.1192	0.4869	-0.0414	-0.3652	-0.1494	0.1672	0.0679	0.0252	0.231	0.0315	0.2741	-25.8556	8.7403	91.7773
5	1.9723	0.8947	-2.3097	2.5937	-0.5788	3.7048	0.048	0.2998	0.2468	0.0953	0.1041	0.2746	-0.1429	-0.5028	-0.1521	0.1079	0.0734	-0.0481	0.3206	0.0761	0.2133	-9.8453	14.8652	63.0276
6	2.9663	0.6808	-2.1275	3.6046	-0.5512	4.1152	0.0644	0.0748	0.1586	0.2271	-0.0255	0.2448	-0.0906	-0.2618	-0.0389	0.2426	0.0587	0.0385	0.1869	0.0041	0.2656	-17.5445	20.8582	95.869
7	3.4028	1.2812	-2.4918	2.3212	-0.0541	4.3427	0.2076	0.1858	0.3298	0.1193	0.0114	0.2476	-0.3403	-0.4223	-0.219	0.2044	0.0782	-0.008	0.1956	0.0439	0.204	0.3659	24.9673	67.996
8	4.7803	1.7305	-2.3156	2.3966	-0.2968	3.5828	0.0417	-0.0878	0.1728	0.1492	-0.0468	0.1304	-0.1527	-0.0963	0.0051	0.3138	0.0436	-0.0054	0.1244	-0.0215	0.1994	-4.944	26.2285	101.7068
9	4.3116	0.7718	-1.6845	1.4433	-0.3413	4.1704	0.2202	-0.2178	0.3382	0.0895	-0.0929	0.0105	-0.4828	-0.0679	-0.1273	0.1994	-0.0013	-0.0526	0.1754	-0.0165	0.1965	14.7221	27.2697	74.9998
10	2.9394	-0.7822	-0.8364	1.6586	1.3463	2.793	-0.0476	0.0229	0.0962	0.226	0.0369	-0.0119	-0.0901	-0.0681	0.0106	0.3245	-0.0058	-0.0598	0.1099	-0.0042	0.1977	8.4001	22.9047	108.2189
11	3.9833	-0.7954	-1.4931	1.4419	0.3552	4.5324	0.1087	-0.1269	0.2057	0.1379	0.0587	-0.2004	-0.487	0.097	-0.1674	0.1879	-0.0309	-0.1101	0.2148	0.0065	0.2245	27.3939	20.8829	80.8427
12	3.109	-1.3001	-1.8504	2.2013	1.0821	3.9366	0.0423	-0.1088	0.0498	0.3231	0.0694	-0.1197	-0.1872	0.1514	-0.1116	0.3208	-0.0243	-0.1538	0.1187	0.0046	0.1951	17.9957	12.2326	112.6934
13	3.197	-1.3493	-2.1775	1.7101	0.454	4.7295	0.0696	-0.2483	0.1079	0.2465	0.0682	-0.1227	-0.214	0.4237	-0.1378	0.1631	-0.0183	-0.1359	0.2592	0.0099	0.2549	34.9403	7.0953	84.1897
14	1.7119	-1.3666	-1.213	2.6972	0.897	4.4315	-0.0237	-0.0976	-0.0096	0.5535	0.0727	-0.0634	-0.0787	0.2547	-0.049	0.3402	-0.0335	-0.1751	0.1452	0.0097	0.2031	20.8302	-2.4209	114.0383
15	1.7067	-0.3112	-1.5869	2.5417	0.8275	4.3433	0.0164	-0.2141	-0.0138	0.2891	0.0588	-0.2092	-0.0282	0.4979	-0.0752	0.1309	0.0321	-0.1405	0.2761	0.0446	0.2718	34.9751	-8.4077	84.1558
16	1.697	-0.6749	-1.7269	4.0539	0.7501	5.4785	-0.0422	-0.1004	-0.0149	0.4164	0.0049	-0.144	0.1949	0.2129	0.0373	0.2709	-0.0308	-0.1623	0.1204	0.017	0.1888	16.0951	-16.4905	111.7637
17	0.9628	0.4801	-0.7157	2.185	1.3388	5.6362	-0.0318	-0.0907	-0.0842	0.2896	-0.0083	-0.1179	0.339	0.4272	0.0401	0.1779	0.0682	-0.0821	0.2105	0.0409	0.2093	27.2176	-21.401	80.4409
18	1.389	0.8331	0.5417	2.6535	0.0625	4.6828	0.0334	-0.0407	-0.0395	0.2835	-0.0633	-0.0913	0.1663	-0.0181	0.0299	0.2806	-0.0068	-0.0573	0.1029	0.0074	0.1608	5.1954	-25.473	106.5229
19	2.376	0.9575	-0.6005	0.9068	1.0537	6.0275	-0.0394	-0.1741	-0.2138	0.1342	-0.098	-0.1307	0.5543	0.0848	0.1374	0.2529	0.022	-0.0267	0.1479	0.0182	0.1868	14.4078	-27.6183	74.2632
20	2.1147	0.626	-0.433	1.2548	-0.904	6.4944	-0.0567	-0.0133	-0.0836	0.0518	-0.0492	0.0208	0.2506	-0.1	0.1059	0.2216	-0.0113	-0.0073	0.1211	0.011	0.1547	-8.2105	-26.4222	100.0907
21	2.9318	-0.4993	-0.4795	1.4616	-0.4961	6.6743	-0.1317	-0.0292	-0.2942	0.002	0.0735	0.1058	0.5435	-0.3154	0.0582	0.1733	-0.0707	-0.0429	0.2017	-0.0054	0.1655	0.6006	-25.4627	67.5164
22	3.0636	-0.3953	-0.7193	1.7476	-1.5829	6.4213	-0.1189	0.0796	-0.1308	0.0994	0.1281	0.137	0.1568	-0.4168	-0.0092	0.1474	-0.0314	-0.0087	0.2008	0.0072	0.1874	-20.1187	-19.2777	94.4992
23	4.1469	0.7631	-1.9496	0.6737	-0.38	4.5364	0.128	0.2151	0.3567	-0.0418	0.0561	0.0899	-0.456	-0.1375	-0.184	0.1472	0.0527	-0.052	0.2339	0.0492	0.1961	11.0443	22.8543	35.0021
24	1.7557	-0.296	-0.0433	0.8953	-0.1724	6.7893	-0.0415	0.108	-0.1578	-0.0121	-0.0013	-0.1414	0.3855	0.1943	0.0428	0.1493	0.0415	-0.0045	0.173	-0.0195	0.2892	43.1151	-26.0668	13.1135
25	2.3936	1.3826	-1.7744	2.3494	-0.2733	4.1952	0.0267	0.2027	0.1691	-0.2123	0.1728	0.1561	-0.2335	-0.3757	-0.1995	0.0889	0.0325	-0.0917	0.3435	0.0521	0.1747	2.4421	9.8377	30.8761
26	3.3087	-0.4047	-0.1403	1.2837	1.9903	7.1187	-0.0799	0.1035	-0.1655	0.0365	0.1589	-0.1686	0.3541	0.3165	-0.079	0.0844	0.0646	-0.0271	0.2451	0.0027	0.3329	55.4563	-20.2168	19.1483
27	1.024	0.7491	-1.1422	3.2062	-0.6404	4.0889	0.0232	0.1375	0.0561	-0.3796	0.0787	0.1229	0.0831	-0.4084	-0.1019	0.1371	-0.0307	-0.077	0.3103	0.0179	0.1808	1.6477	-5.8941	30.3019
28	2.1105	-0.2293	-0.9015	2.5279	2.2219	4.4776	-0.0734	-0.0117	0.095	-0.0837	0.1	-0.3312	0.1047	0.2567	-0.0266	0.0359	0.0226	-0.0534	0.304	0.0237	0.3612	62.9843	-7.4781	22.7158
29	1.1886	-0.0494	-1.5201	3.0204	-1.238	5.486	-0.0318	0.1852	-0.1046	-0.2891	0.0678	0.0583	0.3392	-0.48	-0.0361	0.1592	-0.0383	-0.0512	0.277	-0.012	0.1729	8.0569	-19.537	33.3395
30	3.0514	0.0043	-1.5575	3.1525	1.3104	4.0269	-0.0513	-0.0779	-0.0352	-0.1825	0.0448	-0.3991	-0.0629	0.3163	0.0065	0.0762	0.0034	-0.0048	0.2965	0.0386	0.3727	63.1401	7.5612	23.0188
31	2.5729	-0.902	-0.9863	1.2426	-1.3165	6.1192	-0.066	0.1688	-0.2068	-0.1943	-0.0824	0.0069	0.5574	-0.1073	0.1484	0.2448	0.0026	-0.0073	0.1674	-0.0149	0.1799	20.6208	-26.9689	39.0651
32	2.8429	-1.0355	-3.4351	3.5745	0.4455	5.3307	0.179	-0.1904	0.1052	-0.1425	-0.1166	-0.3037	-0.2782	0.3457	-0.0624	0.0841	-0.0297	-0.0271	0.2615	0.0279	0.3316	55.8249	20.2376	19.8265
33	2.3545	-0.2011	-0.5249	1.6735	0.4745	6.5946	-0.0555	0.0754	-0.2472	-0.0258	-0.0393	-0.1414	0.4568	0.2049	0.0948	0.1381	0.0606	-0.0274	0.2126	0.0312	0.2367	34.5831	-25.951	45.6769
34	4.7388	-0.2563	-2.9741	2.1439	-1.0842	4.5224	0.2112	0.0285	0.2134	-0.0067	-0.041	-0.1343	-0.2918	0.0976	-0.1701	0.1346	-0.0066	0.007	0.1697	0.0143	0.2697	43.6404	26.7454	14.1175
35	2.2145	0.2653	-1.0479	1.5101	1.0145	5.4546	-0.1492	-0.129	-0.1594	-0.0382	0.1245	-0.2781	0.3189	0.2798	0.0247	0.0883	0.0626	-0.0671	0.2936	0.053	0.2906	45.7435	-17.2767	51.0259
36	3.5907	0.5463	-0.9034	1.9731	-1.0029	3.2019	0.0453	0.086	0.0973	-0.0524	0.0886	-0.0785	-0.2193	-0.045	-0.1339	0.1587	0.0181	0.0115	0.1948	0.0417	0.1959	30.1522	24.8213	7.614
37	0.9009	0.1518	-1.1441	3.0019	1.3913	4.5829	-0.0442	-0.2765	-0.0643	-0.1124	0.1057	-0.4128	0.139	0.3801	-0.0615	0.0765	-0.0005	-0.0719	0.3507	0.0271	0.3151	50.7397	-2.1539	53.6495
38	3.3294	1.1697	-1.7235	1.8029	-1.3738	4.0551	0.0554	0.1675	0.0408	-0.2149	0.0449	-0.0352	-0.0963	-0.2037	-0.1003	0.1455	0.0172	-0.0677	0.2463	0.0369	0.1571	19.9177	15.0873	2.5927
39	2.4116	-0.9208	-2.4027	3.0912	0.9889	4.1833	0.0256	-0.365	0.0574	-0.1012	-0.0169	-0.4321	-0.0744	0.5234	-0.0087	0.094	-0.0251	-0.0901	0.3131	0.0193	0.2988	47.7461	13.0011	52.385
40	2.6183	1.4834	-1.2374	3.3992	-0.7325	4.2919	-0.0962	0.0736	-0.0141	-0.5001	0.0509	-0.083	-0.0025	-0.1664	0.0453	0.1684	-0.0039	-0.0758	0.2556	0.0167	0.158	16.0919	0.771	0.5663
41	3.2155	-1.4281	-2.4755	2.1583	0.0888	3.8895	0.1831	-0.1409	0.2364	0.0216	-0.0681	-0.2825	-0.2353	0.3487	-0.1151	0.1431	-0.0333	-0.0613	0.2116	-0.023	0.2537	37.8103	24.1207	47.8105
42	1.3999	0.156	-1.1193	3.2593	-0.8872	5.6359	-0.0397	0.1346	-0.0453	-0.4531	0.0208	-0.0454	0.1243	-0.3014	0.0189	0.1507	-0.0098	-0.0793	0.272	0.0001	0.1808	19.6001	-13.7778	2.1153
43	4.3886	-0.942	-2.0526	0.6968	-0.1608	4.1885	0.2916	0.11	0.3677	0.073	-0.063	-0.1079	-0.4469	0.0929	-0.2286	0.1869	0.0028	-0.0155	0.1742	0.0029	0.2252	24.0986	27.5243	41.2992
44	1.4797	-0.8868	-0.5321	3.3402	-0.7085	4.3023	-0.0162	0.1486	-0.0083	-0.089	-0.0198	-0.0464	0.186	-0.0957	0.036	0.1601	-0.0287	-0.0257	0.2139	-0.0439	0.1683	29.7133	-23.8105	6.8411

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	AA	1 - 199
2	X-RAY DIFFRACTION	2	AL	201 - 299
3	X-RAY DIFFRACTION	3	AB	1 - 199
4	X-RAY DIFFRACTION	4	AM	201 - 299
5	X-RAY DIFFRACTION	5	AC	1 - 199
6	X-RAY DIFFRACTION	6	AN	201 - 299
7	X-RAY DIFFRACTION	7	AD	1 - 199
8	X-RAY DIFFRACTION	8	AO	201 - 299
9	X-RAY DIFFRACTION	9	AE	1 - 199
10	X-RAY DIFFRACTION	10	AP	201 - 299
11	X-RAY DIFFRACTION	11	AF	1 - 199
12	X-RAY DIFFRACTION	12	AQ	201 - 299
13	X-RAY DIFFRACTION	13	AG	1 - 199
14	X-RAY DIFFRACTION	14	AR	201 - 299
15	X-RAY DIFFRACTION	15	AH	1 - 199
16	X-RAY DIFFRACTION	16	AS	201 - 299
17	X-RAY DIFFRACTION	17	AI	1 - 199
18	X-RAY DIFFRACTION	18	AT	201 - 299
19	X-RAY DIFFRACTION	19	AJ	1 - 199
20	X-RAY DIFFRACTION	20	AU	201 - 299
21	X-RAY DIFFRACTION	21	AK	1 - 199
22	X-RAY DIFFRACTION	22	AS	201 - 299
23	X-RAY DIFFRACTION	23	BA	1 - 199
24	X-RAY DIFFRACTION	24	BL	201 - 299
25	X-RAY DIFFRACTION	25	BB	1 - 199
26	X-RAY DIFFRACTION	26	BM	201 - 299
27	X-RAY DIFFRACTION	27	BC	1 - 199
28	X-RAY DIFFRACTION	28	BN	201 - 299
29	X-RAY DIFFRACTION	29	BD	1 - 199
30	X-RAY DIFFRACTION	30	BO	201 - 299
31	X-RAY DIFFRACTION	31	BE	1 - 199
32	X-RAY DIFFRACTION	32	BP	201 - 299
33	X-RAY DIFFRACTION	33	BF	1 - 199
34	X-RAY DIFFRACTION	34	BQ	201 - 299
35	X-RAY DIFFRACTION	35	BG	1 - 199
36	X-RAY DIFFRACTION	36	BR	201 - 299
37	X-RAY DIFFRACTION	37	BH	1 - 199
38	X-RAY DIFFRACTION	38	BS	201 - 299
39	X-RAY DIFFRACTION	39	BI	1 - 199
40	X-RAY DIFFRACTION	40	BT	201 - 299
41	X-RAY DIFFRACTION	41	BJ	1 - 199
42	X-RAY DIFFRACTION	42	BU	201 - 299
43	X-RAY DIFFRACTION	43	BB	1 - 199
44	X-RAY DIFFRACTION	44	BV	201 - 299

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