PDB-6swu: Crystal structure of the TPR domain of KLC1 in complex with an en...

ID or keywords:

Entry

Database: PDB / ID: 6swu

Title

Crystal structure of the TPR domain of KLC1 in complex with an engineered high-affinity cargo peptide.

Components

Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

Keywords

MOTOR PROTEIN / PROTEIN COMPLEX / PROTEIN ENGINEERING / CARGO RECOGNITION

Function / homology

Function and homology information

kinesin complex / microtubule-based movement / kinesin binding / microtubule / cytoplasm
Similarity search - Function

Biological species

Mus musculus (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.849 Å

Authors

Chegkazi, M.S. / Steiner, R.A.

Funding support

United Kingdom, 1items

Citation

Journal: Cell Chem Biol / Year: 2021
Title: Fragment-linking peptide design yields a high-affinity ligand for microtubule-based transport.
Authors: Cross, J.A. / Chegkazi, M.S. / Steiner, R.A. / Woolfson, D.N. / Dodding, M.P.

History

Deposition	Sep 23, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 30, 2020	Provider: repository / Type: Initial release
Revision 2.0	Aug 18, 2021	Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / Derived calculations / Other / Polymer sequence / Refinement description / Structure summary Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / citation / citation_author / database_2 / entity / entity_poly / pdbx_database_status / pdbx_distant_solvent_atoms / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_refine_tls_group / pdbx_unobs_or_zero_occ_residues / pdbx_validate_close_contact / pdbx_validate_main_chain_plane / pdbx_validate_peptide_omega / pdbx_validate_rmsd_angle / pdbx_validate_torsion / struct_conf / struct_ref_seq / struct_ref_seq_dif Item: _atom_site.auth_asym_id / _atom_site_anisotrop.pdbx_auth_asym_id ..._atom_site.auth_asym_id / _atom_site_anisotrop.pdbx_auth_asym_id / _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.details / _entity_poly.pdbx_strand_id / _pdbx_database_status.pdb_format_compatible / _pdbx_distant_solvent_atoms.auth_asym_id / _pdbx_nonpoly_scheme.pdb_strand_id / _pdbx_poly_seq_scheme.pdb_strand_id / _pdbx_refine_tls_group.beg_auth_asym_id / _pdbx_refine_tls_group.end_auth_asym_id / _pdbx_unobs_or_zero_occ_residues.auth_asym_id / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_asym_id_2 / _pdbx_validate_main_chain_plane.auth_asym_id / _pdbx_validate_peptide_omega.auth_asym_id_1 / _pdbx_validate_peptide_omega.auth_asym_id_2 / _pdbx_validate_rmsd_angle.auth_asym_id_1 / _pdbx_validate_rmsd_angle.auth_asym_id_2 / _pdbx_validate_rmsd_angle.auth_asym_id_3 / _pdbx_validate_torsion.auth_asym_id / _struct_conf.beg_auth_asym_id / _struct_conf.end_auth_asym_id / _struct_ref_seq.pdbx_strand_id / _struct_ref_seq_dif.pdbx_pdb_strand_id
Revision 2.1	Sep 29, 2021	Group: Data collection / Database references / Category: citation / diffrn_source Item: _citation.journal_volume / _citation.page_first / _diffrn_source.pdbx_synchrotron_site
Revision 2.2	Jan 24, 2024	Group: Data collection / Derived calculations / Refinement description Category: atom_type / chem_comp_atom ...atom_type / chem_comp_atom / chem_comp_bond / diffrn_source / pdbx_initial_refinement_model Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _diffrn_source.pdbx_synchrotron_site

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6swu.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb6swu.ent.gz	1 MB	Display	PDB format
PDBx/mmJSON format	6swu.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6swu_validation.pdf.gz	503.2 KB	Display	wwPDB validaton report
Full document	6swu_full_validation.pdf.gz	523.6 KB	Display
Data in XML	6swu_validation.xml.gz	58.1 KB	Display
Data in CIF	6swu_validation.cif.gz	79.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sw/6swu ftp://data.pdbj.org/pub/pdb/validation_reports/sw/6swu	HTTPS FTP

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Related structure data

Related structure data	3nf1S 6fv0S S: Starting model for refinement
Similar structure data	2is1-2 6ecp-d 3gn3-1 2nyh-2 3d2o-d 4a26-d 4jyc-1 4ndf-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) 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

3nf1S

6fv0S

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#141 - Sep 2011 O-GlcNAc Transferase similarity (4) #230 - Feb 2019 Initiation Factor eIF4E similarity (4) #166 - Oct 2013 Proteasome similarity (2)

Deposited unit

A: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

B: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

C: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

D: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

E: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

F: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

hetero molecules

228 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

B: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

hetero molecules

defined by author&software
Evidence: Fluorescence polarisation experiments
76 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

D: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

hetero molecules

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

3

E: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

F: Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI

hetero molecules

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

Unit cell

Length a, b, c (Å)	101.732, 107.532, 222.650
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	Chains A B
2	2	Chains A C
3	3	Chains A D
4	4	Chains A E
5	5	Chains A F
6	6	Chains B C
7	7	Chains B D
8	8	Chains B E
9	9	Chains B F
10	10	Chains C D
11	11	Chains C E
12	12	Chains C F
13	13	Chains D E
14	14	Chains D F
15	15	Chains E F

NCS ensembles :

ID	Details
1	AB
2	AC
3	AD
4	AE
5	AF
6	BC
7	BD
8	BE
9	BF
10	CD
11	CE
12	CF
13	DE
14	DF
15	EF

#1: Protein	Kinesin light chain 1,Kinesin light chain 1,TPR domain of kinesin light chain 1 in complex with an engineered high-affinity cargo peptide of sequence TVFTTEDIYEWDDSAI Mass: 37917.391 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Details: aa (1-4) are cloning artifacts. aa (5-296) correspond to residues (205-496) of Uniprot entry Q5UE59 aa (297-327) is an engineered flexible linker. aa (328-343) is an engineered recognition ...Details: aa (1-4) are cloning artifacts. aa (5-296) correspond to residues (205-496) of Uniprot entry Q5UE59 aa (297-327) is an engineered flexible linker. aa (328-343) is an engineered recognition peptide. It is a fusion peptide of short TorsinA, JIP1, and SKIP protein segments. Residues (328-331, TVFT) correspond to residues (321-324) of Uniprot entry O14656. Residues (332-336, TEDIY) correspond to residues (705-709) of Uniprot entry Q9UQF2. Residues (337-343, EWDDSAI) correspond to residues (206-212) of Uniprot entry Q8IWE5. Source: (gene. exp.) Mus musculus (house mouse) / Gene: Klc1, Kns2 / Production host: Escherichia coli (E. coli) / References: UniProt: Q5UE59
#2: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 92 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.68 Å³/Da / Density % sol: 54.04 %
Crystal grow	Temperature: 300 K / Method: vapor diffusion, sitting drop / pH: 9 / Details: 0.1 M MIB buffer pH 9.0, 25% PEG 1500

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97625 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Jun 23, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97625 Å / Relative weight: 1
Reflection	Resolution: 2.849→111.325 Å / Num. obs: 57529 / % possible obs: 99.3 % / Redundancy: 4.47 % / CC_1/2: 0.994 / R_merge(I) obs: 0.114 / R_pim(I) all: 0.063 / R_rim(I) all: 0.131 / Net I/σ(I): 8
Reflection shell	Resolution: 2.85→2.9 Å / Redundancy: 4.42 % / R_merge(I) obs: 1.543 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 2758 / CC_1/2: 0.365 / R_pim(I) all: 0.889 / R_rim(I) all: 1.791 / % possible all: 97.1

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0253	refinement
DIALS		data reduction
DIALS		data scaling
REFMAC		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3NF1, 6FV0

3nf1

6fv0

Resolution: 2.849→111.325 Å / Cor.coef. F_o:F_c: 0.951 / Cor.coef. F_o:F_c free: 0.933 / SU B: 36.483 / SU ML: 0.304 / Cross valid method: FREE R-VALUE / ESU R Free: 0.355
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2426	2703	4.707 %
R_work	0.2015	-	-
all	0.203	-	-
obs	-	57431	99.18 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.114 Å²	0 Å²	0 Å²
2-	-	-2.107 Å²	0 Å²
3-	-	-	5.22 Å²

Refinement step

Cycle: LAST / Resolution: 2.849→111.325 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13783	0	50	92	13925

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.013	14071
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.017	13183
X-RAY DIFFRACTION	r_angle_refined_deg	1.421	1.656	18960
X-RAY DIFFRACTION	r_angle_other_deg	1.269	1.585	30620
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.841	5	1699
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.418	22.677	807
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.874	15	2563
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.581	15	102
X-RAY DIFFRACTION	r_chiral_restr	0.065	0.2	1778
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	15628
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2858
X-RAY DIFFRACTION	r_nbd_refined	0.206	0.2	2808
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.18	0.2	11095
X-RAY DIFFRACTION	r_nbtor_refined	0.156	0.2	6726
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.085	0.2	7015
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.155	0.2	165
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.056	0.2	2
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.211	0.2	17
X-RAY DIFFRACTION	r_nbd_other	0.213	0.2	70
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.307	0.2	1
X-RAY DIFFRACTION	r_mcbond_it	2.244	4.916	6853
X-RAY DIFFRACTION	r_mcbond_other	2.243	4.915	6852
X-RAY DIFFRACTION	r_mcangle_it	3.664	7.37	8530
X-RAY DIFFRACTION	r_mcangle_other	3.664	7.371	8531
X-RAY DIFFRACTION	r_scbond_it	2.654	5.264	7218
X-RAY DIFFRACTION	r_scbond_other	2.654	5.265	7219
X-RAY DIFFRACTION	r_scangle_it	4.36	7.747	10429
X-RAY DIFFRACTION	r_scangle_other	4.36	7.748	10430
X-RAY DIFFRACTION	r_lrange_it	8.228	93.103	57616
X-RAY DIFFRACTION	r_lrange_other	8.228	93.102	57616
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.115	0.05	8905
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.107	0.05	8998
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.113	0.05	9013
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.117	0.05	8858
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.103	0.05	8898
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.107	0.05	9002
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.105	0.05	9034
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.116	0.05	8841
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.107	0.05	8927
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.108	0.05	9041
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.112	0.05	8830
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.102	0.05	8881
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.114	0.05	8890
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.102	0.05	9003
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.111	0.05	8907

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	7.8549	1.4782	-0.3475	11.4015	-4.6708	10.961	-0.1148	0.4019	0.0452	-0.5059	-0.1807	-0.7779	-0.436	0.8987	0.2955	0.3563	0.0109	0.0303	0.3433	-0.1248	0.2051	17.3598	40.0205	-38.4072
2	10.8227	7.0829	-5.9238	4.8805	-5.256	11.497	-0.2687	0.2472	0.3924	-0.129	0.1027	0.148	-0.5597	0.0099	0.166	0.549	0.0237	0.0189	0.4822	0.0187	0.5846	23.6775	49.9475	-32.8474
3	5.0768	0.2063	0.8158	9.0978	-0.6266	9.5323	-0.0472	0.468	-0.3939	-0.1274	0.0042	-0.6961	0.267	0.5188	0.043	0.2261	0.0516	-0.0184	0.2979	-0.0768	0.2647	20.6457	40.1431	-23.6197
4	5.0949	5.5494	-6.7549	7.0388	-5.7107	11.7321	-0.4234	0.1	-0.0336	-0.6006	0.5686	-0.2207	0.2145	0.6631	-0.1452	0.5038	-0.0388	-0.0566	0.4621	0.0692	0.4921	22.0156	56.8978	-21.541
5	5.0759	-0.3437	-0.857	4.2718	-1.5701	7.236	0.0627	-0.2014	0.2469	-0.1168	-0.0083	-0.1725	-0.4094	0.4561	-0.0545	0.1254	-0.0859	-0.111	0.1011	0.0563	0.185	15.912	48.467	-6.8317
6	5.0983	2.3331	-2.7543	8.3808	-4.4512	6.1804	0.0307	-0.0582	0.3675	0.1081	0.0085	0.1387	-0.4223	-0.1533	-0.0393	0.0722	0.0182	-0.0553	0.0129	-0.0051	0.0988	0.735	43.839	0.9132
7	1.5998	-1.0813	0.0055	9.5689	-3.4473	5.838	0.1349	-0.1196	0.043	0.1522	0.077	0.5531	-0.2353	-0.3014	-0.2119	0.1323	0.0257	-0.0288	0.2739	-0.0422	0.3696	-16.0733	38.1913	2.9981
8	1.8008	0.386	-0.5545	0.5905	-0.0706	0.1763	-0.0074	0.2397	-0.529	0.1634	-0.2087	0.2839	0.0022	-0.0846	0.2161	0.6458	-0.0653	-0.0294	0.7157	-0.0078	0.706	-22.7263	24.7346	7.7805
9	6.1122	5.5988	6.5353	6.0398	4.1856	10.5727	-0.1656	-0.1471	-0.1703	0.0671	-0.3231	-0.5271	-0.5623	0.2888	0.4887	0.5344	0.0228	-0.0415	0.4496	0.0452	0.5227	-16.5401	37.1091	-13.5123
10	5.0422	1.7461	0.7262	7.6821	-2.2188	9.82	-0.1072	0.1164	-0.0792	-0.1978	-0.1879	0.0885	0.1579	-0.1253	0.2951	0.0616	0.0545	0.0112	0.0867	-0.0275	0.2434	-6.2443	29.2327	1.1411
11	13.1572	-1.8183	2.2487	3.2299	4.1122	7.0369	0.4567	0.2003	-0.1883	0.4391	-0.134	-0.0785	0.9732	-0.0917	-0.3226	0.6127	-0.0021	-0.0423	0.228	0.0943	0.5813	0.3112	27.5633	-2.7288
12	7.8058	0.7146	-3.5219	15.2854	-11.0537	13.7329	0.0393	0.1793	0.0387	-0.4325	0.2805	0.7102	0.3603	-0.3239	-0.3198	0.2546	-0.0136	-0.075	0.3504	-0.1255	0.2479	10.2267	41.7557	-13.5823
13	7.1986	-1.0154	2.6995	6.4736	-1.3469	8.5863	0.0929	0.0625	-0.694	0.3976	0.087	0.1097	0.2487	-0.6716	-0.1798	0.0742	0.002	0.0472	0.0765	0.0086	0.2105	-9.6901	12.6846	-1.3225
14	8.6596	1.0019	-3.1332	4.581	-2.5331	5.9952	0.2976	0.0614	-0.6193	-0.1461	-0.2098	-0.0797	-0.0257	-0.0561	-0.0878	0.1098	0.0087	0.0131	0.0973	-0.0193	0.1039	-18.5372	13.9636	-12.7089
15	7.8752	-0.5168	-3.7035	4.7589	-0.9073	8.7949	-0.0963	0.2916	-0.4208	-0.4763	0.0875	0.1108	0.3189	0.0318	0.0088	0.2488	-0.0261	-0.0072	0.1406	0.0181	0.152	-21.584	20.7586	-24.1839
16	2.9486	-0.6043	-3.0342	4.4559	-0.0419	13.0477	-0.3066	0.1763	-0.1449	-0.0891	0.0856	0.8611	-0.0942	0.0571	0.221	0.2262	-0.0935	-0.0158	0.1323	0.0152	0.1711	-24.7162	31.2267	-25.2645
17	2.6376	-0.6449	-3.2072	7.4641	0.678	4.2088	0.3193	0.1658	0.4048	-0.9484	0.0675	0.4223	-0.6715	-0.304	-0.3868	0.4632	0.0571	-0.1076	0.2964	0.0783	0.229	-23.4302	39.6207	-28.5215
18	5.8835	1.2636	-2.2791	6.0567	0.1882	11.4928	-0.1386	-0.1041	0.4097	-0.1138	-0.0702	0.4288	-0.1839	-0.0652	0.2088	0.1328	0.0435	-0.0304	0.1307	0.0087	0.0646	-12.2925	42.9725	-33.3696
19	4.5268	-2.3643	-2.3579	5.0212	3.2086	8.0202	0.0706	-0.1748	0.539	0.1413	-0.1655	-0.2617	-0.4765	-0.005	0.0949	0.4117	-0.0575	-0.0304	0.3125	-0.0478	0.3562	-2.6126	56.9795	-31.3208
20	7.2861	-1.4496	0.9104	2.9929	-1.3545	13.9974	-0.4787	-0.1067	-0.314	-0.0174	0.0764	-0.1159	0.0222	-1.319	0.4022	0.5267	-0.0987	-0.1097	0.1783	-0.1299	0.6185	3.4	52.9695	-25.9243
21	5.8738	-0.9884	-3.8278	4.8335	3.2459	8.3832	-0.112	0.1537	-0.2603	-0.0502	-0.0944	-0.203	0.4657	0.2786	0.2064	0.2478	-0.0007	-0.0507	0.2812	-0.027	0.2257	-1.39	42.6384	-36.6421
22	2.9741	-3.1294	7.7741	9.9055	-9.821	24.5606	-0.2354	-0.0958	0.0109	0.3401	-0.0066	-0.7456	-0.4413	0.3923	0.2419	0.3294	-0.0107	-0.0086	0.3288	-0.0174	0.2956	5.6626	46.167	-33.5628
23	1.1291	0.4878	-1.9041	0.2671	-0.9419	3.7234	-0.1069	-0.2193	-0.1452	-0.2632	-0.094	-0.1032	0.6959	0.8487	0.2008	0.8513	0.1164	0.0856	0.9348	-0.0815	0.7213	-4.6847	32.4773	-31.5034
24	5.3144	1.4746	1.0424	4.0551	4.6662	21.9139	0.2402	-0.5755	-0.9748	1.0927	-0.2318	-0.1381	-1.1033	0.4329	-0.0085	0.657	-0.1027	-0.036	0.3243	0.0468	0.3842	-16.5714	26.1704	-14.3899
25	7.3133	1.8335	0.8076	9.3904	-0.5514	7.103	-0.0743	0.4181	0.1967	-0.1497	-0.0151	0.2589	0.1183	-0.2955	0.0895	0.0055	-0.004	0.0104	0.0643	0.072	0.2309	-52.243	44.9141	-4.8767
26	7.8445	4.5783	-4.7822	10.3708	2.2463	6.2227	-0.339	0.2755	-0.2386	-0.1713	0.2095	-0.1232	0.243	-0.0585	0.1295	0.4079	0.0373	-0.0576	0.5622	-0.1113	0.4404	-47.8757	38.4043	-16.7743
27	9.9665	1.7629	-2.4054	4.0216	0.1255	9.9715	-0.2377	-0.0071	-0.7651	-0.094	-0.1446	0.2472	0.1454	-0.3346	0.3824	0.0523	-0.0033	-0.0018	0.0335	0.0447	0.3358	-38.1657	46.4337	-8.0738
28	14.2635	10.3348	3.0591	20.8222	-4.3401	9.0659	-0.5396	-0.1096	-0.3206	-0.7141	0.2998	-0.289	-0.0239	-0.1917	0.2398	0.3969	0.0551	-0.0708	0.4782	0.0106	0.1683	-36.9078	49.8911	-24.5441
29	9.8956	-1.4311	5.4132	4.4572	-2.1497	6.9408	-0.138	0.43	-0.3311	-0.2419	-0.0674	-0.2841	0.0978	0.1825	0.2054	0.1022	0.0005	0.0906	0.0749	0.0068	0.3048	-27.3842	51.1025	-10.5069
30	8.8348	-1.489	2.712	6.0167	-0.5503	3.0974	-0.1493	0.79	0.2563	-1.1439	0.1566	-0.2943	-0.5895	0.3078	-0.0073	0.3803	-0.0937	0.063	0.1117	0.0276	0.0846	-24.4248	60.9144	-16.551
31	4.4048	-2.0766	1.9468	10.1957	-0.6702	6.0678	0.06	0.1253	0.53	-0.6254	0.0116	-0.1391	-0.9162	-0.0256	-0.0716	0.3367	-0.1277	-0.0374	0.1568	0.1406	0.2715	-24.1088	72.1255	-11.6954
32	6.0549	-1.6493	0.5277	8.9086	3.3067	5.2208	0.0723	-0.1157	0.6053	-0.2076	-0.0474	0.0349	-0.4886	-0.3821	-0.0248	0.2925	-0.0969	0.036	0.1563	0.0909	0.2796	-19.8455	80.5024	2.6476
33	8.7234	3.0003	6.0264	1.083	2.0542	4.177	-0.7554	1.5066	0.1061	-0.1792	0.5873	-0.1439	-0.5989	1.0417	0.1681	0.8342	0.0284	-0.1809	0.5561	0.0452	0.9645	-35.3426	86.2895	11.0642
34	4.2682	1.445	2.1452	4.9235	-0.0976	6.8851	0.3535	1.3567	-0.0902	0.3544	-0.2045	0.4715	-0.8047	-0.56	-0.149	0.6956	0.1336	-0.0641	0.9286	-0.0177	0.5808	-36.7268	76.7343	2.5531
35	7.6091	2.2533	2.124	2.4526	1.2017	6.526	-0.1824	-0.3301	-0.1229	0.2372	0.0777	0.2363	0.2399	0.1143	0.1047	0.3606	-0.0412	0.064	0.2242	0.1101	0.2949	-20.7169	74.3569	11.6414
36	14.5249	3.8207	7.7319	11.5537	2.0124	10.2035	0.3399	-1.7164	0.4451	0.2746	-0.2512	0.2069	-0.1045	-1.1164	-0.0887	0.2544	0.0019	0.148	0.2509	-0.0109	0.1912	-31.1176	59.6714	-5.6726
37	11.2056	0.4578	2.237	4.4386	-1.1355	8.5625	-0.4674	-0.2543	0.7965	-0.0916	-0.0063	0.4301	-0.4594	0.4045	0.4738	0.3633	-0.0465	0.0737	0.209	0.114	0.2564	-22.2497	71.5679	25.3045
38	8.4524	-0.4935	0.7725	4.2485	0.9688	5.3946	-0.0528	-0.8925	0.1508	0.2076	-0.0127	0.165	-0.6537	0.0004	0.0655	0.5043	0.0712	0.0799	0.3763	0.0764	0.376	-34.0831	74.5838	29.7833
39	5.5398	1.8528	0.0108	8.0768	7.2667	8.8235	0.0474	-0.9191	0.0665	0.3045	0.2141	-0.0513	-1.0624	0.3175	-0.2615	1.0559	0.1849	0.0266	0.4203	-0.0649	0.575	-43.4156	83.4043	25.6422
40	1.0989	0.463	-0.3977	9.4998	-1.367	4.4151	-0.0553	-0.336	-0.1343	-0.0766	-0.2965	0.2913	-0.3214	-0.2262	0.3518	0.3414	0.0729	-0.006	0.4738	-0.0259	0.4982	-51.9882	80.8181	22.24
41	1.7042	1.3604	-0.4812	6.3288	1.8566	9.6958	-0.287	-0.0653	0.3329	-0.1338	-0.0104	0.7457	-0.9533	-1.4932	0.2974	0.3637	0.4067	-0.1359	0.5076	-0.1436	0.7702	-55.9491	81.7668	10.3362
42	5.5533	4.0507	2.6026	7.8948	3.1518	10.7016	-0.2266	-0.3933	0.3942	-0.0463	-0.1936	0.4914	-0.8359	-0.7721	0.4202	0.2573	0.2141	-0.0469	0.187	-0.029	0.5518	-58.1335	72.3976	-0.1319
43	6.6931	6.4094	-2.7792	9.5072	-1.5427	1.9019	-0.1088	0.2111	0.096	-0.7068	0.1279	0.0976	-0.2428	0.0959	-0.0191	0.4794	0.0469	-0.0995	0.431	0.0555	0.4612	-55.7489	67.485	-16.2013
44	10.1643	-5.4495	-3.5043	2.9646	1.9309	1.4626	0.2534	-0.2139	0.0764	-0.1277	-0.0308	0.0386	-0.2722	-0.3933	-0.2225	0.6053	0.1986	0.0637	0.9482	0.2137	0.7567	-38.7995	68.6774	-12.7163
45	14.4632	7.4127	1.4578	11.2002	2.0521	8.5042	0.2108	-0.1284	-0.1124	0.4718	-0.1119	0.1097	-0.0954	-0.2067	-0.0989	0.274	0.1381	0.0091	0.1312	0.0146	0.3528	-56.0501	62.706	-1.8269
46	24.5098	6.4194	-1.4359	6.4722	1.66	8.0379	0.124	1.0406	0.7159	-0.3625	-0.2297	0.3629	0.1598	0.0325	0.1057	0.3251	0.0795	-0.0316	0.1681	0.0899	0.3406	-54.8561	57.0317	-8.1799
47	4.3762	0.6653	5.2148	0.3614	0.8875	6.2554	-0.1151	-0.788	-0.064	0.2504	0.1382	0.1373	-0.0906	-0.8045	-0.0232	0.6837	-0.002	0.0387	0.6583	0.0538	0.7332	-52.4302	60.7939	4.1074
48	16.9476	11.4995	4.69	12.8374	4.4207	13.2768	-0.5347	1.2139	0.0598	-0.0773	0.7319	0.4742	-0.1749	-0.0095	-0.1972	0.3207	0.1263	0.065	0.3337	-0.0068	0.4044	-44.899	74.5035	14.62
49	5.7138	-2.6472	-0.759	12.246	-0.2452	5.8366	-0.0411	-0.0798	-0.0914	0.3791	0.094	-0.4827	0.171	0.5061	-0.0529	0.3277	-0.0163	-0.1109	0.3381	0.0659	0.279	35.9105	-10.8616	-29.3698
50	9.445	1.9624	-0.8456	12.5195	-10.1612	8.3408	-0.168	-0.0965	-0.3733	-0.7453	-0.151	-0.5923	0.7022	0.2339	0.319	0.877	0.144	-0.2489	0.9303	-0.1898	0.9844	48.3826	-10.5714	-23.9353
51	2.5599	3.6519	2.4724	8.2123	0.0591	6.5803	0.143	-0.0853	-0.1308	0.4952	-0.3387	-0.61	-0.5315	0.4719	0.1957	0.6319	-0.343	-0.0984	0.7607	0.0338	0.808	43.7384	2.5047	-27.0753
52	4.5403	-1.153	1.1457	9.2043	-1.3713	4.2646	-0.0472	-0.6331	-0.337	0.8852	-0.0234	-0.242	-0.0185	0.6998	0.0706	0.6436	-0.1764	-0.2269	0.8557	0.038	0.9936	51.8084	8.3782	-29.5636
53	5.7409	-0.0749	-5.198	0.4669	1.9579	12.8803	-0.1787	0.0249	-0.0686	-0.1612	0.0844	-0.087	-0.1568	0.3126	0.0943	0.5709	-0.0355	-0.0102	0.5323	0.0047	0.6671	59.2263	11.1066	-38.4284
54	3.7978	-2.4708	0.9501	5.852	-1.7655	2.8245	0.403	0.3448	0.1473	-0.1007	-0.5996	-1.3887	-0.1706	0.7853	0.1966	0.5435	-0.1965	0.1776	0.751	0.0141	0.9245	48.5108	23.5357	-45.728
55	6.2356	0.6783	-3.3469	12.1622	-0.8367	5.9371	0.6956	1.122	-0.2258	-1.4409	-0.3011	-0.8671	0.0271	-0.0616	-0.3945	1.0769	0.0762	0.2245	1.0101	-0.1162	0.6554	36.8608	27.2532	-64.389
56	2.3618	1.9528	0.3146	1.6768	0.2818	0.1308	-0.3028	0.4751	-0.0545	-0.1713	0.5442	-0.1866	-0.2166	0.0346	-0.2414	1	-0.0178	0.1481	0.9052	-0.0298	0.798	27.21	24.9651	-62.6208
57	2.5462	-3.7865	0.6655	10.8385	3.0218	7.2916	0.0396	0.0317	0.1177	-0.2601	0.1373	0.2911	0.3268	0.172	-0.1769	0.4057	-0.0725	0.1028	0.4564	-0.0262	0.4593	33.4183	26.898	-49.7993
58	3.4144	6.041	0.2808	12.8404	1.3841	2.19	-0.1681	0.0234	0.1782	-0.1439	0.099	-0.1197	-0.0912	0.0646	0.0691	0.474	0.0175	0.0567	0.5313	-0.0737	0.4449	28.6644	34.6973	-51.7642
59	3.4735	-0.9033	0.6527	5.5081	-1.6749	0.5592	0.2482	0.0322	0.3106	0.1499	-0.4006	-0.1797	-0.033	0.135	0.1524	0.8541	-0.0088	0.056	0.8834	-0.1197	0.8133	31.1456	23.0817	-45.0659
60	8.8311	-6.9054	-6.4382	33.7496	7.6905	5.0521	-0.362	-0.336	0.096	0.8833	0.2999	0.026	0.4038	0.4814	0.062	0.5353	0.0688	-0.0646	0.7225	0.0641	0.5022	45.4267	7.9947	-37.9602
61	4.3586	0.0801	-0.1916	7.1683	-2.6181	5.38	-0.0746	0.2774	0.0179	-0.2652	-0.0526	0.1781	-0.0758	0.1301	0.1272	0.3923	0.01	0.0087	0.3504	-0.1268	0.2686	16.2998	32.4622	-46.9582
62	4.9763	2.2744	0.6191	6.1697	2.8051	4.6533	-0.2206	0.3648	0.6764	-0.2309	-0.0979	0.9253	-0.6819	-0.3662	0.3186	0.691	0.0513	-0.1154	0.5924	-0.2117	0.5422	8.7983	23.9556	-52.3238
63	2.9823	-3.2736	0.6692	22.1978	-6.485	6.5149	-0.2891	-0.1731	0.2796	0.6006	-0.0016	-0.2724	0.2605	-0.2474	0.2907	0.5544	0.0164	-0.1027	0.5269	-0.0327	0.4569	5.9821	22.7298	-65.2086
64	5.2743	-0.1592	-0.6267	6.3659	-4.9562	7.7398	-0.0852	-0.0699	0.1641	0.0568	0.1107	0.4919	-0.2039	-0.1055	-0.0255	0.3724	-0.037	0.0226	0.3168	-0.118	0.3668	9.1591	10.0996	-57.9399
65	4.2784	1.4238	-1.9621	6.722	-1.0163	7.295	-0.0123	0.4379	0.4673	-0.2913	-0.0456	0.3416	-0.1213	-0.4117	0.0579	0.4128	-0.0829	-0.0655	0.3361	-0.0667	0.1669	15.3663	5.2005	-65.4823
66	9.9074	1.5066	-1.3458	7.1789	-1.5658	7.4286	-0.1097	0.1216	-1.069	-0.5828	-0.2261	-0.852	0.2155	0.0839	0.3358	0.3689	-0.0456	0.0286	0.2807	-0.0162	0.1942	21.8317	-3.3671	-64.6614
67	8.3529	-1.6962	1.5331	4.5304	-1.6043	4.73	-0.3058	0.0064	-0.1193	-0.3617	0.1	-0.8002	0.4701	0.7318	0.2058	0.4632	0.0155	0.0512	0.4131	-0.0672	0.1775	35.6555	-9.4683	-55.4294
68	0.861	1.8355	-0.9779	11.7659	-3.6529	1.4358	0.3105	-0.2459	-0.0915	-1.4972	-0.3469	-0.2883	0.0905	0.2841	0.0364	0.7643	0.0706	-0.0399	0.8097	-0.0753	0.6902	49.1389	-1.2136	-47.3327
69	3.5044	0.2142	0.2718	21.5352	-4.6092	6.6849	0.0005	-0.05	0.032	0.5053	0.1392	0.2788	-0.1415	0.0311	-0.1397	0.2514	0.0242	-0.0347	0.3747	-0.0042	0.2418	32.3669	-9.2165	-47.0857
70	11.6776	8.5657	3.8055	13.1454	-0.2128	2.5787	-0.0787	-0.0539	-0.6856	0.4797	0.1918	-0.8873	-0.1877	-0.0342	-0.113	0.6201	0.1244	-0.0251	0.6815	0.0092	0.2899	38.2631	-12.6626	-41.9696
71	0.0298	0.025	0.2136	0.0519	0.2354	1.7211	-0.0244	-0.0455	0.0272	0.0579	-0.04	-0.0978	0.0779	-0.1431	0.0644	0.6576	0.0327	-0.0505	0.6328	0.0291	0.6777	28.8043	-2.8111	-44.5795
72	2.0503	3.9604	-4.6795	30.1104	-13.9147	11.8062	-0.1075	0.1561	0.313	-0.3111	0.4769	-0.5325	0.1399	-0.3309	-0.3694	0.4116	-0.1044	-0.1073	0.4625	-0.0964	0.4193	19.0763	11.85	-56.3656

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	210 - 245
2	X-RAY DIFFRACTION	2	ALL	A	246 - 259
3	X-RAY DIFFRACTION	3	ALL	A	260 - 284
4	X-RAY DIFFRACTION	4	ALL	A	285 - 298
5	X-RAY DIFFRACTION	5	ALL	A	299 - 366
6	X-RAY DIFFRACTION	6	ALL	A	367 - 408
7	X-RAY DIFFRACTION	7	ALL	A	409 - 436
8	X-RAY DIFFRACTION	8	ALL	A	437 - 449
9	X-RAY DIFFRACTION	9	ALL	A	450 - 459
10	X-RAY DIFFRACTION	10	ALL	A	460 - 492
11	X-RAY DIFFRACTION	11	ALL	A	493 - 531
12	X-RAY DIFFRACTION	12	ALL	A	532 - 542
13	X-RAY DIFFRACTION	13	ALL	B	208 - 244
14	X-RAY DIFFRACTION	14	ALL	B	245 - 291
15	X-RAY DIFFRACTION	15	ALL	B	292 - 323
16	X-RAY DIFFRACTION	16	ALL	B	324 - 355
17	X-RAY DIFFRACTION	17	ALL	B	356 - 374
18	X-RAY DIFFRACTION	18	ALL	B	375 - 411
19	X-RAY DIFFRACTION	19	ALL	B	412 - 433
20	X-RAY DIFFRACTION	20	ALL	B	434 - 457
21	X-RAY DIFFRACTION	21	ALL	B	460 - 480
22	X-RAY DIFFRACTION	22	ALL	B	481 - 493
23	X-RAY DIFFRACTION	23	ALL	B	494 - 536
24	X-RAY DIFFRACTION	24	ALL	B	537 - 543
25	X-RAY DIFFRACTION	25	ALL	C	209 - 240
26	X-RAY DIFFRACTION	26	ALL	C	241 - 253
27	X-RAY DIFFRACTION	27	ALL	C	254 - 284
28	X-RAY DIFFRACTION	28	ALL	C	285 - 294
29	X-RAY DIFFRACTION	29	ALL	C	295 - 317
30	X-RAY DIFFRACTION	30	ALL	C	318 - 356
31	X-RAY DIFFRACTION	31	ALL	C	357 - 386
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