PDB-2id4: The 1.9 A structure of Kex2 in complex with an Ac-R-E-R-K-chlorom...

ID or keywords:

Entry

Database: PDB / ID: 2id4

Title

The 1.9 A structure of Kex2 in complex with an Ac-R-E-R-K-chloromethyl ketone inhibitor.

Components

Ac-RERK-CMK inhibitor
Kexin

Keywords

HYDROLASE/HYDROLASE INHIBITOR / KEX2 / KEXIN / FURIN / PROPROTEIN / PROHORMONE / CONVERTASE / SUBTILISIN LIKE PROTEASE / SERINE PROTEASE / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

Function / homology

Function and homology information

kexin / SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription / peptide pheromone maturation / fungal-type vacuole / peptide hormone processing / trans-Golgi network / protein processing / serine-type endopeptidase activity / extracellular space / membrane / metal ion binding
Similarity search - Function

Biological species

Saccharomyces cerevisiae (brewer's yeast)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Wheatley, J.L. / Holyoak, T.

Citation

Journal: Proc.Natl.Acad.Sci.Usa / Year: 2007
Title: Differential P1 arginine and lysine recognition in the prototypical proprotein convertase Kex2.
Authors: Wheatley, J.L. / Holyoak, T.

History

Deposition	Sep 14, 2006	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 1, 2007	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Atomic model ...Advisory / Atomic model / Database references / Derived calculations / Non-polymer description / Structure summary / Version format compliance
Revision 1.3	Dec 12, 2012	Group: Other
Revision 1.4	Apr 29, 2015	Group: Non-polymer description
Revision 1.5	Oct 18, 2017	Group: Refinement description / Category: software Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 2.0	Jul 29, 2020	Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / Derived calculations / Non-polymer description / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / database_PDB_caveat / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_struct_special_symmetry / pdbx_validate_chiral / pdbx_validate_close_contact / struct_asym / struct_conn / struct_ref_seq_dif / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.occupancy / _atom_site.type_symbol / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _pdbx_entity_nonpoly.comp_id / _pdbx_entity_nonpoly.entity_id / _pdbx_entity_nonpoly.name / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _pdbx_validate_close_contact.auth_atom_id_2 / _pdbx_validate_close_contact.auth_comp_id_2 / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _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.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_ref_seq_dif.details Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Aug 30, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2	Nov 15, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

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Related structure data

Related structure data	1r64S S: Starting model for refinement
Similar structure data	1r64-2 4bmv-1 4ml8-3 3s1d-d 4ml8-2 2ymm-1 3t38-d 4tw2-1 4ml8-1 1mfu-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	#184 - Apr 2015 Glucagon similarity (15) #254 - Feb 2021 Cellulose Synthase similarity (1) #142 - Oct 2011 PDB Pioneers similarity (11)

Deposited unit

A: Kexin

B: Kexin

C: Ac-RERK-CMK inhibitor

D: Ac-RERK-CMK inhibitor

hetero molecules

113 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Kexin

C: Ac-RERK-CMK inhibitor

hetero molecules

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

2

B: Kexin

D: Ac-RERK-CMK inhibitor

hetero molecules

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

Unit cell

Length a, b, c (Å)	112.851, 112.851, 370.165
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	179
Space group name H-M	P6₅22

Components on special symmetry positions

ID	Model	Components
1	1	B-1008- HOH

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Protein / Protein/peptide , 2 types, 4 molecules ABCD

#1: Protein	Kexin / KEX2 protease / Proteinase YSCF Mass: 55180.754 Da / Num. of mol.: 2 / Fragment: secreted soluble kex2 / Mutation: Kex2-delta-613 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast) Gene: KEX2 / Production host: Saccharomyces cerevisiae (brewer's yeast) / References: UniProt: P13134, kexin
#2: Protein/peptide	Ac-RERK-CMK inhibitor Type: Peptide-like / Class: Inhibitor / Mass: 650.215 Da / Num. of mol.: 2 / Source method: obtained synthetically / Details: Chemically synthesized. References: N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alpha-glutamyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-N~5~- [amino(iminio)methyl]-L-ornithinamide

#1: Protein

Kexin / KEX2 protease / Proteinase YSCF

Mass: 55180.754 Da / Num. of mol.: 2 / Fragment: secreted soluble kex2 / Mutation: Kex2-delta-613
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Saccharomyces cerevisiae (brewer's yeast)
Gene: KEX2 / Production host:

Saccharomyces cerevisiae (brewer's yeast) / References: UniProt: P13134, kexin

#2: Protein/peptide

Ac-RERK-CMK inhibitor

Type: Peptide-like / Class: Inhibitor / Mass: 650.215 Da / Num. of mol.: 2 / Source method: obtained synthetically / Details: Chemically synthesized.
References: N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alpha-glutamyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-N~5~- [amino(iminio)methyl]-L-ornithinamide

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Sugars , 2 types, 4 molecules

#3: Polysaccharide

2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DGlcpNAca1-4DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2NCC/3=O][a2122h-1a_1-5_2NCC/3=O]/1-2/a4-b1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}	LINUCS	PDB-CARE

#4: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Non-polymers , 4 types, 718 molecules

#5: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#6: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#7: Chemical	ChemComp-MLA / MALONIC ACID / DICARBOXYLIC ACID C3 / PROPANEDIOLIC ACID / METHANEDICARBOXYLIC ACID Mass: 104.061 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₄O₄
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 711 / Source method: isolated from a natural source / Formula: H₂O

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Details

Compound details	THE UNBOUND FORM OF THE INHIBITOR (CHAINS C,D) IS ACE-ARG-GLU-ARG-LYS-CHLOROMETHYLKETONE. UPON ...THE UNBOUND FORM OF THE INHIBITOR (CHAINS C,D) IS ACE-ARG-GLU-ARG-LYS-CHLOROMETHYLKETONE. UPON REACTION WITH PROTEIN IT FORMS TWO COVALENT BONDS: 1) A COVALENT BOND TO OG SER 385 FORMING A HEMIKETAL LYK AND 2) A COVALENT BOND TO NE2 OF HIS 213

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.06 Å³/Da / Density % sol: 59.75 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.4 Details: 2.4 M Ammonium Sulfate, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 14-BM-C / Wavelength: 0.9 Å

Detector

Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jun 28, 2006
Details: Bent conical Si-mirror (Rh coated) Bent Ge(111) monochromator

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9 Å / Relative weight: 1

Reflection

Redundancy: 14.2 % / Av σ(I) over netI: 15.1 / Number: 1517697 / R_merge(I) obs: 0.061 / Χ²: 1.06 / D res high: 1.9 Å / D res low: 50 Å / Num. obs: 107215 / % possible obs: 96.7

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	% possible obs (%)	ID	R_merge(I) obs	Chi squared	Redundancy
4.09	50	98.5	1	0.046	1.059	19.2
3.25	4.09	100	1	0.052	1.06	20.7
2.84	3.25	100	1	0.065	1.021	20.9
2.58	2.84	100	1	0.104	1.056	19.4
2.39	2.58	100	1	0.143	1.05	16.5
2.25	2.39	100	1	0.197	1.103	14.4
2.14	2.25	100	1	0.278	1.155	12
2.05	2.14	100	1	0.315	1.033	7.5
1.97	2.05	97.3	1	0.33	0.979	4
1.9	1.97	70.7	1	0.354	0.956	2.6

Reflection

Resolution: 1.9→50 Å / Num. obs: 107215 / % possible obs: 96.7 % / Redundancy: 14.2 % / R_merge(I) obs: 0.061 / Net I/σ(I): 15.1

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Diffraction-ID	% possible all
1.9-1.97	2.6	0.354	1	70.7
1.97-2.05	4	0.33	1	97.3
2.05-2.14	7.5	0.315	1	100
2.14-2.25	12	0.278	1	100
2.25-2.39	14.4	0.197	1	100
2.39-2.58	16.5	0.143	1	100
2.58-2.84	19.4	0.104	1	100
2.84-3.25	20.9	0.065	1	100
3.25-4.09	20.7	0.052	1	100
4.09-50	19.2	0.046	1	98.5

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
REFMAC	5.2.0019	refinement
PDB_EXTRACT	2	data extraction
ADSC	QUANTUM	data collection
HKL-2000		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1R64

1r64

Resolution: 1.9→40.79 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.957 / SU B: 6.08 / SU ML: 0.093 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.122 / ESU R Free: 0.116 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20604	5345	5 %	RANDOM
R_work	0.17709	-	-	-
obs	0.17853	101674	96.62 %	-

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: 30.635 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.34 Å²	-0.17 Å²	0 Å²
2-	-	-0.34 Å²	0 Å²
3-	-	-	0.51 Å²

Refine analyze

Luzzati coordinate error obs: 0.3 Å

Refinement step

Cycle: LAST / Resolution: 1.9→40.79 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7479	0	97	711	8287

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.021	7978
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.139	1.954	10880
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.453	5.039	1033
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.627	24.565	379
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.322	15	1293
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.825	15	46
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	1194
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	6136
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.195	0.2	3894
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.304	0.2	5383
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.116	0.2	760
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.084	0.2	23
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.172	0.2	64
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.107	0.2	21
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	0.325	1.5	4884
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.594	2	7882
X-RAY DIFFRACTION	r_scbond_it	1.204	3	3252
X-RAY DIFFRACTION	r_scangle_it	2.077	4.5	2968
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.9→1.947 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.341	277	-
R_work	0.312	4983	-
obs	-	-	65.16 %

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	14.1315	-2.6481	4.5098	21.5486	-18.4109	31.9363	0.4015	-3.2899	0.4268	1.0723	-0.1638	1.1116	-0.8909	0.055	-0.2377	0.34	0.1869	0.0865	0.7804	-0.1614	0.3906	-27.8332	-21.5021	31.6809
2	4.2199	-3.1667	-0.349	2.7069	-1.8629	13.6887	0.1576	-0.0415	0.0042	0.1135	0.0099	0.8464	-0.1552	-0.8585	-0.1675	0.0641	0.1582	0.0394	0.1469	0.0053	0.2622	-27.2958	-28.7214	24.282
3	0.8906	0.6676	-0.4111	3.9162	-3.2696	2.7573	0.0988	-0.1869	0.3009	0.2495	0.025	0.4499	-0.2927	-0.2057	-0.1239	0.127	0.1616	0.0296	0.0037	-0.0094	0.115	-16.9433	-28.4399	30.8633
4	1.5621	-0.0222	-0.7041	1.4645	0.5582	2.03	-0.0458	0.195	0.2903	-0.2312	0.0568	0.2743	-0.3154	-0.3922	-0.0111	0.1985	0.1616	-0.0788	0.0389	0.0787	0.182	-18.0824	-24.8792	9.3672
5	14.844	9.7958	-3.8426	7.1036	-3.6003	4.5869	-0.6646	0.4906	-0.6665	-0.7369	0.3026	-0.2497	0.1266	0.1545	0.362	0.3057	0.0359	-0.0173	0.097	0.0357	0.0689	-1.6188	-31.6771	-3.2504
6	1.6259	-0.1855	-0.0788	2.633	-0.3469	1.7802	-0.0115	0.2154	0.2388	-0.3234	0.064	0.1621	-0.3654	-0.0677	-0.0525	0.2479	0.0547	-0.0184	-0.0242	0.069	0.1156	-5.1537	-23.2375	6.0074
7	12.6391	0.4063	-4.1257	4.8363	-0.5696	3.6099	-0.5155	1.2119	-0.7577	-0.7886	0.2576	0.0994	0.4128	-0.3557	0.2579	0.115	-0.0257	0.0369	0.0466	-0.0616	0.0746	5.1226	-44.1761	10.9493
8	1.7694	0.6631	-0.5673	4.5604	-0.8931	2.2834	-0.0542	0.277	0.2725	-0.3402	0.0696	0.0982	-0.4888	0.1265	-0.0154	0.2265	-0.008	-0.0154	-0.044	0.0577	0.076	1.913	-22.6627	8.4374
9	3.4613	5.8072	-4.2378	27.4443	-4.9288	5.4572	-0.2048	-0.0048	-0.0291	-0.2509	-0.1996	0.53	0.1968	-0.2341	0.4044	0.0351	0.0467	0.0183	-0.0019	-0.0057	0.1013	2.771	-42.7596	19.0055
10	1.0586	0.1734	-0.2274	0.4059	-0.0744	1.3338	-0.0157	0.005	0.0862	-0.0916	0.018	0.0805	-0.2454	-0.0463	-0.0022	0.0656	0.0728	0.0169	-0.0666	0.0032	0.0645	-5.6325	-33.7949	20.988
11	11.0895	-0.6368	0.9736	2.1408	0.0835	3.9253	-0.0796	0.7177	-0.0299	-0.0826	0.0442	0.319	-0.061	-0.2298	0.0355	0.0817	0.1206	-0.03	0.0419	0.0131	0.0753	-18.2257	-36.6424	16.854
12	1.4627	-0.0205	0.3948	1.4203	0.3466	0.5406	-0.0512	-0.0991	0.394	-0.0432	0.1152	0.013	-0.4381	-0.092	-0.064	0.2246	0.081	0.0072	-0.0523	-0.0108	0.1756	-3.5319	-17.8269	22.0284
13	6.5733	5.6697	-0.3659	11.2366	-0.8161	3.3026	0.2025	-0.5389	-0.0429	0.1892	-0.2541	-0.1845	-0.2958	0.1857	0.0516	0.0949	0.0356	0.0059	0.0781	-0.0466	0.012	5.4718	-29.6078	34.4022
14	2.8679	-0.839	0.4392	1.4896	0.2155	1.9409	-0.0413	-0.1748	0.2516	0.1175	-0.0068	0.1481	-0.5284	-0.0867	0.0481	0.1451	0.0374	0.0477	-0.0494	-0.0232	0.0925	-2.5715	-24.5699	29.1623
15	3.2726	-1.501	-0.3907	2.6481	0.1025	0.5811	0.0272	-0.0897	0.5481	-0.0717	0.1	-0.169	-0.3523	0.2277	-0.1272	0.234	-0.0545	-0.0035	0.0306	-0.0318	0.0312	16.2171	-22.0814	18.6039
16	3.3457	-2.3623	0.6505	25.0377	-0.617	1.0367	0.0773	-0.2307	0.4551	0.9978	-0.0619	-1.034	-0.3936	0.5549	-0.0154	0.1985	-0.1095	0.0518	0.2133	-0.0578	0.0543	26.6849	-26.1712	23.134
17	1.6875	-0.2761	-0.3914	2.2395	0.6747	1.0752	-0.0154	-0.1018	0.0722	0.0605	0.0131	-0.0129	-0.1404	0.1649	0.0023	0.0578	-0.0074	0.0252	0.0208	0.0012	0.0048	15.6335	-34.0862	20.1472
18	11.5265	8.1139	1.2173	11.301	1.4033	3.5693	-0.1876	0.1584	-0.2328	-0.5332	0.2763	0.4454	0.0006	0.3183	-0.0886	-0.0014	0.0484	0.0477	0.004	0.0014	0.0552	14.617	-46.225	10.7655
19	1.7945	-0.0808	-0.1124	1.7759	0.5797	0.946	-0.056	-0.098	0.072	0.0509	0.0584	-0.0799	-0.1894	0.2901	-0.0024	0.0905	-0.0366	0.0422	0.0425	0.0053	0.0169	19.4753	-32.8537	19.5161
20	15.0148	-18.6563	5.5105	24.2161	-2.2645	22.3097	-0.041	0.7511	1.4016	-1.1685	-1.1991	-1.1754	-2.4657	0.8201	1.2401	0.5119	-0.2822	0.1284	0.0947	0.0657	0.5836	16.1099	-5.2296	15.6047
21	5.9243	1.5774	1.6392	7.0302	2.1315	19.1809	-0.3196	0.5226	-0.0967	-0.6964	0.1562	-0.722	-0.7343	1.1436	0.1634	0.3225	0.004	0.1693	0.4502	-0.1364	0.187	-0.6306	-68.5207	-25.1963
22	3.8634	-2.8745	0.2263	12.8578	2.0375	3.0659	0.1265	0.8827	-0.0315	-0.9861	-0.2294	-0.385	-0.2561	0.0632	0.1028	0.1487	0.0706	0.082	0.334	-0.0235	0.0342	-9.5409	-62.4796	-20.0237
23	2.0381	-0.6224	-0.3083	1.3574	0.6023	2.0724	-0.0304	0.1973	-0.2075	-0.3421	0.0913	-0.227	0.2842	0.3456	-0.061	0.0926	0.1135	0.0621	0.1482	-0.0864	0.1053	-4.0131	-72.4641	-9.9188
24	2.9857	0.3076	-2.6574	3.6125	-1.241	7.3837	-0.1767	0.2856	-0.6659	-0.3343	0.0849	-0.1148	1.208	0.0994	0.0918	0.3637	0.0605	-0.0112	0.0688	-0.1226	0.2758	-12.6259	-86.8843	-8.2042
25	3.2168	-0.7556	3.2435	5.1948	-4.7029	10.2577	0.2025	0.4469	-0.6048	-0.3756	0.2934	0.6034	0.8414	-0.5159	-0.4959	0.3775	-0.0751	-0.0112	0.2369	-0.1211	0.3085	-22.5214	-86.1217	-7.9251
26	2.7236	-0.7752	-0.5833	3.8325	1.322	3.206	-0.1006	0.3217	0.0155	-0.4447	0.1693	-0.24	0.4895	0.1422	-0.0687	0.2124	0.0759	0.0544	0.1375	-0.0956	0.1082	-10.2815	-76.8305	-15.271
27	1.1401	0.7285	-0.5128	1.8977	-0.971	4.0865	0.0919	0.1717	-0.3677	0.038	0.0117	-0.0297	0.6163	-0.1462	-0.1036	0.1593	0.057	-0.0099	0.0545	-0.0654	0.1838	-15.0518	-81.2901	-1.351
28	2.275	-0.9514	0.5157	1.7721	-0.1328	2.2994	0.018	-0.0001	-0.3107	-0.0475	-0.056	0.0141	0.428	-0.0668	0.038	0.0402	0.0237	0.0121	0.0226	-0.0059	0.1038	-16.2937	-72.9184	6.1337
29	0.8103	-0.1321	0.2591	0.4237	0.2166	3.2486	-0.0095	0.1582	-0.0879	-0.11	-0.0573	-0.0294	-0.0354	-0.1101	0.0668	-0.0496	0.0537	-0.0094	0.0685	-0.023	0.0305	-18.96	-61.159	0.3266
30	1.397	-0.7539	0.0986	1.4915	-0.0738	1.8599	-0.032	0.3115	-0.2093	-0.2116	-0.0075	0.0785	0.2194	-0.0274	0.0394	0.0765	0.0451	0.046	0.1283	-0.057	0.0602	-14.3313	-68.7797	-11.513
31	0.4773	0.3485	-0.66	1.8697	0.7196	3.3929	-0.0626	-0.0052	-0.156	-0.1338	0.1291	-0.2025	0.1643	0.5681	-0.0665	-0.0661	0.1101	0.0365	0.1494	-0.0159	0.1321	-0.5407	-66.0342	4.9727
32	17.2595	-9.1384	-2.9396	7.4616	0.9006	0.6646	0.4856	0.5305	0.8014	-0.581	-0.3187	-0.4453	-0.3322	0.0764	-0.1668	0.1453	0.0609	0.0459	0.0929	0.0202	0.1167	-11.4978	-48.9319	-5.3849
33	2.2196	-0.2696	-0.7419	1.5763	0.4096	3.0148	-0.0101	0.1241	0.0606	-0.1779	-0.1364	-0.1376	-0.2013	0.0471	0.1465	-0.0224	0.0454	0.0043	0.0482	0.0314	0.0224	-11.2597	-51.683	1.6712
34	3.0582	0.1026	-1.4134	0.7328	1.4307	8.8737	0.043	0.0254	-0.0524	-0.0269	0.1082	-0.2608	-0.1565	0.9223	-0.1512	-0.07	0.1198	0.0315	0.1229	-0.0135	0.1586	1.7659	-63.0485	6.943
35	7.129	-2.2366	3.1751	3.8144	-3.2208	5.0459	-0.3083	-0.1984	0.4932	0.3151	0.0675	-0.1365	-0.5157	-0.4303	0.2409	0.0044	0.0905	-0.0023	0.0912	-0.0753	0.0592	-27.0161	-51.884	24.6357
36	0.8328	-0.9653	-1.4381	2.7591	0.5719	3.214	-0.0712	-0.0893	-0.0291	0.2104	-0.0827	-0.2321	-0.2089	0.4498	0.1539	-0.0485	0.0231	-0.0308	0.0879	0.0381	0.085	-5.9249	-55.2951	24.4518
37	2.2731	0.4725	0.6024	0.8239	0.2202	2.0179	-0.0133	0.128	0.0388	-0.0572	0.0019	0.0632	-0.211	-0.3337	0.0114	-0.0614	0.0905	-0.0114	0.0794	-0.0049	0.0285	-26.0855	-54.541	13.9923
38	6.01	-4.0212	5.214	3.1778	-4.9026	8.6266	-0.0177	0.2312	-0.3729	-0.0171	0.1754	0.2266	0.2685	-0.7278	-0.1576	-0.0512	0.0332	-0.0118	0.2292	-0.0223	0.0748	-35.369	-62.0046	14.6503
39	1.5843	0.0455	0.0991	0.9399	0.0328	1.5964	-0.0077	-0.0442	0.119	-0.0129	-0.0397	0.0547	-0.0878	-0.1704	0.0473	-0.0651	0.0712	-0.0107	0.0312	0.0062	0.0324	-21.7065	-54.7788	18.4565
40	1.7909	0.97	-0.6331	25.1984	-1.4462	8.8392	-0.087	-0.6632	-0.5803	1.2096	-0.3238	0.1127	1.1572	1.4899	0.4108	-0.0131	0.1197	0.0166	0.3487	0.101	0.234	3.7103	-65.8097	24.07

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	122 - 132	9 - 19
2	X-RAY DIFFRACTION	2	A	A	133 - 141	20 - 28
3	X-RAY DIFFRACTION	3	A	A	142 - 156	29 - 43
4	X-RAY DIFFRACTION	4	A	A	157 - 246	44 - 133
5	X-RAY DIFFRACTION	5	A	A	247 - 256	134 - 143
6	X-RAY DIFFRACTION	6	A	A	257 - 276	144 - 163
7	X-RAY DIFFRACTION	7	A	A	277 - 283	164 - 170
8	X-RAY DIFFRACTION	8	A	A	284 - 316	171 - 203
9	X-RAY DIFFRACTION	9	A	A	317 - 322	204 - 209
10	X-RAY DIFFRACTION	10	A	A	323 - 375	210 - 262
11	X-RAY DIFFRACTION	11	A	A	376 - 386	263 - 273
12	X-RAY DIFFRACTION	12	A	A	387 - 422	274 - 309
13	X-RAY DIFFRACTION	13	A	A	423 - 437	310 - 324
14	X-RAY DIFFRACTION	14	A	A	438 - 454	325 - 341
15	X-RAY DIFFRACTION	15	A	A	455 - 481	342 - 368
16	X-RAY DIFFRACTION	16	A	A	482 - 500	369 - 387
17	X-RAY DIFFRACTION	17	A	A	501 - 542	388 - 429
18	X-RAY DIFFRACTION	18	A	A	543 - 549	430 - 436
19	X-RAY DIFFRACTION	19	A	A	550 - 594	437 - 481
20	X-RAY DIFFRACTION	20	A	A	595 - 600	482 - 487
21	X-RAY DIFFRACTION	21	B	B	122 - 136	9 - 23
22	X-RAY DIFFRACTION	22	B	B	137 - 152	24 - 39
23	X-RAY DIFFRACTION	23	B	B	153 - 179	40 - 66
24	X-RAY DIFFRACTION	24	B	B	180 - 199	67 - 86
25	X-RAY DIFFRACTION	25	B	B	200 - 212	87 - 99
26	X-RAY DIFFRACTION	26	B	B	214 - 228	101 - 115
27	X-RAY DIFFRACTION	27	B	B	229 - 263	116 - 150
28	X-RAY DIFFRACTION	28	B	B	264 - 319	151 - 206
29	X-RAY DIFFRACTION	29	B	B	320 - 355	207 - 242
30	X-RAY DIFFRACTION	30	B	B	356 - 399	243 - 286
31	X-RAY DIFFRACTION	31	B	B	400 - 417	287 - 304
32	X-RAY DIFFRACTION	32	B	B	418 - 426	305 - 313
33	X-RAY DIFFRACTION	33	B	B	427 - 448	314 - 335
34	X-RAY DIFFRACTION	34	B	B	449 - 468	336 - 355
35	X-RAY DIFFRACTION	35	B	B	469 - 487	356 - 374
36	X-RAY DIFFRACTION	36	B	B	488 - 507	375 - 394
37	X-RAY DIFFRACTION	37	B	B	508 - 542	395 - 429
38	X-RAY DIFFRACTION	38	B	B	543 - 550	430 - 437
39	X-RAY DIFFRACTION	39	B	B	551 - 594	438 - 481
40	X-RAY DIFFRACTION	40	B	B	595 - 600	482 - 487

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