PDB-4k3n: Phosphonic Arginine Mimetics as Inhibitors of the M17 Aminopeptid...

ID or keywords:

Entry

Database: PDB / ID: 4k3n

Title

Phosphonic Arginine Mimetics as Inhibitors of the M17 Aminopeptidases from Plasmodium falciparum

Components

M17 leucyl aminopeptidase

Keywords

HYDROLASE/HYDROLASE INHIBITOR / Aminopeptidase / Leucyl aminopeptidase / Protease / HYDROLASE-HYDROLASE INHIBITOR complex

Function / homology

Function and homology information

Hydrolases; Acting on peptide bonds (peptidases); Dipeptidases / leucyl aminopeptidase / metallodipeptidase activity / peptide catabolic process / metalloaminopeptidase activity / carboxypeptidase activity / peptidase activity / manganese ion binding / proteolysis / zinc ion binding ...
Similarity search - Function

Biological species

Plasmodium falciparum 3D7 (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

McGowan, S.

Citation

Journal: J.Med.Chem. / Year: 2013
Title: Synthesis and Structure-Activity Relationships of Phosphonic Arginine Mimetics as Inhibitors of the M1 and M17 Aminopeptidases from Plasmodium falciparum.
Authors: Kannan Sivaraman, K. / Paiardini, A. / Sienczyk, M. / Ruggeri, C. / Oellig, C.A. / Dalton, J.P. / Scammells, P.J. / Drag, M. / McGowan, S.

History

Deposition	Apr 11, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 12, 2013	Provider: repository / Type: Initial release
Revision 1.1	Jul 24, 2013	Group: Database references
Revision 1.2	Sep 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _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_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_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 / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4k3n.cif.gz	2.2 MB	Display	PDBx/mmCIF format
PDB format	pdb4k3n.ent.gz	1.8 MB	Display	PDB format
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Validation report

Summary document	4k3n_validation.pdf.gz	6.6 MB	Display	wwPDB validaton report
Full document	4k3n_full_validation.pdf.gz	6.7 MB	Display
Data in XML	4k3n_validation.xml.gz	222.8 KB	Display
Data in CIF	4k3n_validation.cif.gz	303.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/k3/4k3n ftp://data.pdbj.org/pub/pdb/validation_reports/k3/4k3n	HTTPS FTP

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Related structure data

Related structure data	4k5lC 4k5mC 4k5nC 4k5oC 4k5pC 3kqxS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6ee2-2 4zy0-1 4r6t-2 3kqx-2 5cbm-1 3kqz-2 3kqx-1 4x2t-1 3kqz-1 4zy1-2 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	#193 - Jan 2016 Siderocalin similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #35 - Nov 2002 Ferritin and Transferrin similarity (1) #37 - Jan 2003 Serum Albumin similarity (1)

Deposited unit

A: M17 leucyl aminopeptidase

B: M17 leucyl aminopeptidase

C: M17 leucyl aminopeptidase

D: M17 leucyl aminopeptidase

E: M17 leucyl aminopeptidase

F: M17 leucyl aminopeptidase

G: M17 leucyl aminopeptidase

H: M17 leucyl aminopeptidase

I: M17 leucyl aminopeptidase

J: M17 leucyl aminopeptidase

K: M17 leucyl aminopeptidase

L: M17 leucyl aminopeptidase

hetero molecules

725 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: M17 leucyl aminopeptidase

B: M17 leucyl aminopeptidase

C: M17 leucyl aminopeptidase

D: M17 leucyl aminopeptidase

E: M17 leucyl aminopeptidase

F: M17 leucyl aminopeptidase

hetero molecules

defined by author&software
363 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: M17 leucyl aminopeptidase

H: M17 leucyl aminopeptidase

I: M17 leucyl aminopeptidase

J: M17 leucyl aminopeptidase

K: M17 leucyl aminopeptidase

L: M17 leucyl aminopeptidase

hetero molecules

defined by author&software
362 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	173.716, 177.079, 229.185
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	M17 leucyl aminopeptidase Mass: 58708.973 Da / Num. of mol.: 12 / Fragment: unp residues 84-605 / Mutation: D152N, D515N, D516N Source method: isolated from a genetically manipulated source Source: (gene. exp.) Plasmodium falciparum 3D7 (eukaryote) / Gene: LAP, PF14_0439 / Plasmid: pTrc-His2b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: Q8IL11

#1: Protein

M17 leucyl aminopeptidase

Mass: 58708.973 Da / Num. of mol.: 12 / Fragment: unp residues 84-605 / Mutation: D152N, D515N, D516N
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Plasmodium falciparum 3D7 (eukaryote) / Gene: LAP, PF14_0439 / Plasmid: pTrc-His2b / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: Q8IL11

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Non-polymers , 7 types, 1899 molecules

#2: Chemical	... ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-CO3 / CARBONATE ION Mass: 60.009 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: CO₃
#4: Chemical	ChemComp-1OT / {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic acid Mass: 253.194 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₀H₁₂N₃O₃P
#5: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: SO₄
#6: Chemical	... ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 Mass: 238.278 Da / Num. of mol.: 34 / Source method: obtained synthetically / Formula: C₁₀H₂₂O₆ / Comment: precipitant*YM
#7: Chemical	ChemComp-2PE / NONAETHYLENE GLYCOL Mass: 414.488 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₈H₃₈O₁₀ / Comment: precipitant*YM
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1784 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 3

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Sample preparation

Crystal	Density Matthews: 2.5 Å³/Da / Density % sol: 50.83 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 40% PEG 400, 0.1M Tris, 0.2M LiSO4, 1mM TCEP, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.96181 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: May 8, 2011
Radiation	Monochromator: Double Crystal silicon 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.96181 Å / Relative weight: 1
Reflection	Resolution: 2→62 Å / Num. all: 2545970 / Num. obs: 472101 / % possible obs: 99.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 0 / Redundancy: 5.4 %
Reflection shell	Resolution: 2→2.11 Å / % possible all: 100

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Processing

Software

Name	Version	Classification
Blu-Ice		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.8.1_1168)	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 3KQX

3kqx

Resolution: 2→45.106 Å / SU ML: 0.23 / Cross valid method: Rfree / σ(F): 1.34 / Phase error: 28.88 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2401	23713	5.03 %	Rfree flags from 3KQX
R_work	0.1964	-	-	-
obs	0.1986	471337	99.82 %	-
all	-	472101	-	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2→45.106 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	47188	0	867	1784	49839

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	48905
X-RAY DIFFRACTION	f_angle_d	1.111	66184
X-RAY DIFFRACTION	f_dihedral_angle_d	14.059	17484
X-RAY DIFFRACTION	f_chiral_restr	0.073	7547
X-RAY DIFFRACTION	f_plane_restr	0.004	8328

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2-2.0227	0.3217	802	0.2722	14801	X-RAY DIFFRACTION	100
2.0227-2.0465	0.3067	795	0.2641	14849	X-RAY DIFFRACTION	100
2.0465-2.0715	0.3097	766	0.2576	14814	X-RAY DIFFRACTION	100
2.0715-2.0977	0.294	804	0.2431	14805	X-RAY DIFFRACTION	100
2.0977-2.1253	0.2996	772	0.234	14833	X-RAY DIFFRACTION	100
2.1253-2.1544	0.2891	781	0.2332	14848	X-RAY DIFFRACTION	100
2.1544-2.1852	0.2681	752	0.2246	14878	X-RAY DIFFRACTION	100
2.1852-2.2178	0.2641	770	0.2169	14894	X-RAY DIFFRACTION	100
2.2178-2.2525	0.2723	796	0.2194	14821	X-RAY DIFFRACTION	100
2.2525-2.2894	0.277	762	0.2127	14875	X-RAY DIFFRACTION	100
2.2894-2.3289	0.2536	771	0.2079	14898	X-RAY DIFFRACTION	100
2.3289-2.3712	0.2615	796	0.2003	14830	X-RAY DIFFRACTION	100
2.3712-2.4168	0.2688	814	0.2053	14893	X-RAY DIFFRACTION	100
2.4168-2.4661	0.2659	813	0.2046	14832	X-RAY DIFFRACTION	100
2.4661-2.5198	0.265	830	0.2062	14878	X-RAY DIFFRACTION	100
2.5198-2.5784	0.2571	830	0.204	14799	X-RAY DIFFRACTION	100
2.5784-2.6428	0.2503	754	0.2004	14929	X-RAY DIFFRACTION	100
2.6428-2.7143	0.2725	773	0.2021	14940	X-RAY DIFFRACTION	100
2.7143-2.7942	0.2477	788	0.2014	14922	X-RAY DIFFRACTION	100
2.7942-2.8843	0.2468	789	0.1982	14917	X-RAY DIFFRACTION	100
2.8843-2.9874	0.2448	792	0.2012	14942	X-RAY DIFFRACTION	100
2.9874-3.107	0.2658	837	0.2138	14910	X-RAY DIFFRACTION	100
3.107-3.2483	0.2355	762	0.2064	14962	X-RAY DIFFRACTION	100
3.2483-3.4196	0.2456	763	0.1988	15011	X-RAY DIFFRACTION	100
3.4196-3.6337	0.2124	781	0.1818	14995	X-RAY DIFFRACTION	100
3.6337-3.9141	0.2054	781	0.1689	14982	X-RAY DIFFRACTION	100
3.9141-4.3077	0.1852	785	0.153	15099	X-RAY DIFFRACTION	100
4.3077-4.9304	0.1673	815	0.1363	15085	X-RAY DIFFRACTION	100
4.9304-6.2092	0.2054	793	0.1714	15246	X-RAY DIFFRACTION	100
6.2092-45.1179	0.1896	846	0.1795	15136	X-RAY DIFFRACTION	97

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.0004	0.0007	-0.0002	0.0033	0.0016	0.0004	-0.0021	-0.0149	0.0051	0.0067	0.0128	0.001	-0.0115	-0.016	0.0104	0.0791	0.04	0.0112	0.0765	0.0063	0.0403	58.6909	87.0842	38.0139
2	0.0136	0.0166	0.0101	0.0231	0.0115	0.0149	0.0047	-0.0192	-0.0212	0.0397	0.0001	-0.0054	0.0128	-0.0043	0.0043	0.1092	0.0339	0.0166	0.1078	0.0217	0.0827	49.1586	70.0486	54.2397
3	0.0028	-0.0009	-0.0011	0.0035	0	0.0004	-0.0032	-0.0075	-0.0016	0.0094	0.012	-0.0061	0.0026	0.0065	0.0073	0.0735	0.0355	0.0016	0.0987	-0.0057	0.0446	58.4287	80.2666	43.1931
4	0.0105	0.0137	0.002	0.0205	0.0037	0.0007	-0.0084	0.0003	0.0113	-0.001	0.0084	-0.0047	-0.0077	-0.0105	-0.0022	0.0529	0.0126	0.0343	0.0746	-0.0139	0.0435	59.9055	86.0999	44.1397
5	0.0114	-0.0018	0	0.0096	0.0046	0.004	-0.0149	-0.0449	0.0255	-0.0061	0.0172	-0.0194	-0.0117	0.0025	-0	0.0577	0.0039	0.0253	0.057	0.0053	0.1267	85.8092	88.8175	30.4744
6	0.0018	-0.0014	0.0009	0.0016	-0.0014	0.0015	-0.0224	-0.0288	0.0021	0.0032	0.0036	-0.0061	-0.0026	0.0027	-0	0.0933	0.0099	0.0082	0.0842	0.0084	0.0922	85.2435	79.8741	46.83
7	0.0015	-0.0005	0.0018	-0.0003	-0.0007	0.0017	-0.0068	-0.0138	0.0017	0.0151	-0.007	-0.0206	0.004	-0.0061	-0.003	0.0698	0.0119	0.0365	0.0821	0.0071	0.0885	97.8812	74.1197	39.8962
8	0.0011	0.0012	-0.0016	0.0064	-0.0088	0.0117	-0.0004	-0.0191	0.0098	0.0099	0.0006	0.0009	-0.0092	0.0072	-0.0024	0.0412	0.0049	0.0002	0.0559	-0.0198	0.058	83.7057	80.9885	41.6512
9	0.0129	-0.0062	-0.0145	0.0264	-0.0046	0.0429	-0.036	-0.0266	0.0166	0.0027	0.0127	0.0105	0.0352	0.0467	-0.0063	0.0571	0.0307	0.0251	0.0928	0.0254	0.1276	135.4415	70.6232	32.7176
10	0.0152	0.0008	-0.0223	0.0075	-0.0196	0.0758	-0.0134	-0.0088	-0.0107	-0.009	-0.007	-0.0247	0.054	0.0192	-0.0312	0.0612	-0.0034	0.0123	0.0535	-0.0421	0.1267	130.2591	68.5041	28.3072
11	0.0136	0.0105	0.006	0.0075	0.0036	0.0102	-0.0066	0.0064	-0.0058	-0.004	0.0083	-0.0116	0.0005	0.0169	-0.0071	0.0249	-0.0091	0.0019	0.0508	-0.0245	0.0997	131.5104	74.9791	21.7404
12	0.0065	-0.0013	0.0002	0.0121	-0.0008	0.001	0.0031	0.0127	0.0235	-0.0267	0.0122	-0.0277	-0.011	0.0085	0.0079	0.0435	-0.0242	0.055	0.0458	0.0566	0.1082	109.0043	74.8401	2.7407
13	0.0008	-0.0033	0.0006	0.0218	0.002	0.0064	0.0115	0.0062	0.0027	-0.0045	0.0029	-0.0245	0.0051	0.0043	0.0322	0.0356	-0.0136	0.028	-0.0026	0.0209	0.0545	113.4668	59.5137	4.6775
14	0.1565	-0.0702	-0.0254	0.0616	0.0208	0.0083	-0.011	0.0306	-0.1075	-0.0031	0.0112	0.0711	-0.0386	-0.0055	-0.0017	0.0735	-0.0018	-0.005	0.0516	0.0083	0.0825	78.2153	42.9522	-22.362
15	0.0199	-0.0055	0.0024	0.0366	-0.0155	0.0273	0.0165	0.0191	0.0019	0.0071	-0.0012	0.014	-0.0271	-0.0202	0.0078	0.0343	0.0023	-0.0138	0.0325	0.0724	0.0243	68.4728	65.2333	-2.0757
16	0.0153	0.0083	-0.0003	0.0318	-0.0037	0.0244	-0.0041	-0.001	-0.0086	0.0135	-0.0198	0.0031	0.0231	-0.0036	-0.0318	0.0468	-0.0021	0.0404	0.0932	0.0302	0.0572	49.0753	42.7399	40.7211
17	0.0007	0.0001	0	0.0084	-0.0028	0.0012	-0.0265	0.0006	0.0024	-0.0031	0.0334	0.0093	-0.0155	-0.0349	-0.0115	0.0468	-0.0052	0.0332	0.1095	0.03	0.0496	40.4932	64.7706	35.5217
18	0.0002	-0.0001	-0.0008	0.0021	-0.0031	0.0074	-0.013	0.0029	-0.01	-0.0045	0.0045	0.0113	0.0112	-0.021	-0.0236	0.0229	-0.0172	0.049	0.0646	0.0134	0.0184	45.6283	46.7737	35.1197
19	0.0149	0.0066	-0.0048	0.0285	-0.0073	0.0126	0.0009	-0.0099	-0.0246	0.0248	-0.0057	0.006	0.0085	-0.0122	-0.0043	0.0342	-0.0132	0.0464	0.0403	0.0643	0.0499	66.4495	30.8903	23.2823
20	0.0096	0.0026	-0.0036	0.0139	-0.0091	0.011	-0.0084	0.0033	-0.0053	-0.0192	-0.009	-0.026	0.0115	0.0052	-0.0293	0.0203	-0.0059	0.0289	0.0233	0.0308	0.0182	66.4111	38.836	14.0789
21	0.0073	0.0038	0.0015	0.0069	-0.0077	0.0327	-0.024	0.0118	-0.0121	-0.0053	0.0079	-0.0146	0.0118	0.0122	0.006	0.0647	0.0011	0.0307	0.0361	0.0291	0.0552	99.732	24.605	-7.2558
22	0.0022	-0.0008	-0.0009	0.0071	0.0127	0.0241	-0.0095	0.0059	-0.0025	-0.0046	0.0043	0.0011	-0.0051	-0.006	-0.004	0.0853	-0.0211	0.0016	0.0147	0.0054	0.0068	96.5901	33.3747	-28.6924
23	0.0008	0.0001	0.0003	0.0008	-0.0006	0.0002	-0.0123	0.0057	0.003	0.0042	-0.0049	-0.0042	-0.0022	0.0005	-0	0.0608	0.0046	-0.0031	0.0365	0.002	0.0278	100.2781	35.4872	-13.7061
24	0.0051	0.0087	-0.0025	0.0124	-0.0024	0.0013	0.0012	0.0022	-0.0177	0.0066	-0.0012	0.0088	0.0058	0.0008	0.0131	0.0089	-0.0056	0.021	0.009	0.061	0.0226	103.2348	23.8992	-2.9792
25	0.0077	0.0144	0.0107	0.0288	0.0201	0.0153	0.0047	-0.0152	-0.0246	0.0402	0.003	-0.0362	0.0099	0.0207	0.0085	0.0588	0.0096	0.0132	0.0685	0.0526	0.0533	108.2805	29.0395	22.1849
26	0.0257	-0.0217	0.0192	0.0201	-0.0173	0.0195	-0.0081	-0.0068	0.0027	0.0258	-0.0139	-0.012	-0.0207	0.0103	-0.0117	0.0464	-0.0117	0.0153	0.0475	0.0149	0.0612	117.2788	41.9451	10.8333
27	0.0055	-0.0023	-0.004	0.0013	0.0026	0.0068	0.0023	-0.0115	0.0039	-0.0013	0.0017	-0.0012	-0.0084	-0.0044	-0.0008	0.0201	0.0058	0.0187	0.0387	0.0103	0.0446	112.764	45.5105	28.7344
28	0.0013	0.0007	-0.001	0.0039	-0.0023	0.0013	-0.0002	-0.0016	-0.0034	0.0026	-0.0014	-0.0116	0	0.0101	0	0.0624	0.0112	0.0055	0.0646	0.0157	0.0753	109.9466	33.701	9.3405
29	0.0265	-0.0098	-0.0226	0.004	0.0082	0.0215	-0.0072	-0.0397	0.0438	0.0058	0.0226	-0.0209	-0.0031	0.0181	0.004	0.0937	0.0284	-0.0369	0.11	-0.0063	0.1181	117.7162	55.8569	55.5659
30	0.0018	0.0011	-0.0015	0.0012	-0.0004	0.0022	0.02	0.0024	0.0127	0.0089	0.006	-0.0078	-0.01	-0.0016	-0	0.1592	-0.0209	-0.0084	0.2266	-0.0038	0.2455	132.7253	73.8544	52.6895
31	0.0043	0.0038	-0.0032	0.0074	-0.0005	0.0192	0.0295	-0.0685	0.0508	0.0145	0.0115	-0.0269	-0.0079	0.0034	0.0135	0.042	0.0093	-0.0084	0.1125	-0.0295	0.1056	116.5197	61.1791	56.5236
32	0.003	-0.0046	0.0007	0.0213	-0.0093	0.008	0.0064	-0.0483	-0.0079	0.0717	-0.0055	-0.0021	-0.0062	0.0098	-0.0015	0.06	-0.0054	0.0213	0.0937	0.0742	-0.0057	91.3223	42.877	53.509
33	0.003	0.0027	-0.0007	0.004	0.0001	0.0063	0.0056	-0.0195	-0.0002	0.0124	0.0043	0.0005	0.0026	-0.0088	0.0049	0.0594	-0.0061	0.025	0.0981	0.0193	0.0223	88.5065	57.5691	56.4212
34	0.0015	-0.0009	-0.002	0.0014	0.0015	0.0025	-0.004	-0.0034	0.0022	-0.0024	-0.0055	-0.0038	-0.0049	0.0048	0.0008	0.0786	0.012	-0.0025	0.0877	0.0216	0.0288	78.368	59.1527	47.1101
35	0.0088	0.0011	-0.0037	0.0201	-0.0009	0.0026	0.012	-0.0205	0.0045	0.0294	-0.0049	-0.0051	0.006	-0.0007	0.0026	0.0731	0.0191	0.0051	0.1031	0.0136	0.0248	92.3025	56.6376	53.9554
36	0.007	0.0026	0.0034	0.0029	0.0033	0.0036	-0.0149	-0.0292	0.0126	0.0224	0.0015	-0.0076	-0.0118	-0.0223	-0.0189	0.0768	0.0449	-0.006	0.0798	0.0187	0.0512	60.864	87.1886	152.5505
37	0.0184	0.0106	0.0136	0.0126	0.0117	0.0125	0.0081	-0.0201	-0.028	0.0426	0.0003	-0.0029	0.0055	-0.024	-0.0002	0.0819	0.0165	-0.0224	0.1052	0.0484	0.0718	51.3422	70.2217	168.8744
38	0.0028	-0.0022	0.0001	0.0046	-0.0008	0.0006	-0.0048	-0.0066	0.0051	0.0089	0.0019	-0.0023	-0.0014	-0.0029	-0.001	0.0248	0.0312	-0.0155	0.0624	-0.0097	0.0141	60.6255	80.3567	157.7647
39	0.0115	-0.0063	0.0026	0.0267	0.0243	0.0306	-0.0068	-0.012	0.0072	0.0157	0.0004	-0.0036	-0.0037	-0.0217	0.0045	0.0541	0.0283	-0.0304	0.051	-0.0323	0.0383	62.2281	86.3225	159.0657
40	0.0158	-0.0022	-0.0079	0.0203	0.0076	0.0245	-0.0018	0.0042	0.0101	0.0151	0.0306	-0.0141	-0.0192	0.0053	0.0171	0.069	0.0122	-0.0519	0.0423	-0.0414	0.0249	87.203	88.7752	144.4758
41	0.0009	0.0009	-0.0003	0.0046	-0.0005	0.001	-0.0107	-0.0094	0.0106	0.0083	0.0006	-0.0087	-0.0145	0.0016	-0.0155	0.0482	-0.0014	-0.0412	0.0288	-0.009	0.0277	89.7038	82.6052	158.3954
42	0.0011	0.0009	0.0018	0.0002	0.0009	0.0021	-0.0004	-0.0069	-0.0006	0.003	0.0007	-0.0064	0.006	-0.0025	-0.0043	0.0298	0.0068	-0.0372	0.0595	0.0032	0.0508	100.0602	74.195	154.3814
43	0.0074	0.0014	0.0049	0.0041	-0.0003	0.0054	-0.006	-0.0153	0.0079	0.01	0.0014	-0.0014	-0.0059	0.0027	-0	0.0482	0.0199	-0.0272	0.0316	0.0019	0.0289	85.89	81.0925	156.1501
44	0.0355	0.0054	-0.0593	0.0575	-0.0015	0.1065	-0.0475	-0.0582	-0.0356	0.0079	-0.0119	-0.0593	0.0683	0.0904	-0.0767	0.0364	0.0455	-0.0007	0.059	-0.0159	0.1293	135.4236	70.3395	144.9875
45	0.0052	-0.0111	-0.0033	0.0481	0.0202	0.0138	0.0047	0.0023	0.0179	-0.0337	0.0166	-0.0786	0.0047	0.0352	0.0414	0.0125	-0.0404	0.0149	0.0094	-0.0339	0.1006	114.6239	68.8272	119.0483
46	0.0087	0.0043	0.0041	0.0203	0.0078	0.006	-0.0187	0.053	-0.1003	-0.0211	0.0053	0.0187	0.0114	-0.008	-0.008	0.0554	-0.0192	0.0261	0.0687	-0.0724	0.1424	80.4513	40.648	91.3485
47	0.0756	0.0271	-0.0177	0.0393	0.0098	0.0226	-0.0202	0.0601	-0.0348	-0.0324	-0.0088	0.0043	-0.0189	-0.0282	-0.0564	0.0242	-0.0044	-0.0258	0.0473	-0.0519	0.0253	71.7253	63.1859	110.2718
48	0.0051	0.0117	0.004	0.0265	0.012	0.0329	-0.0078	-0.0084	0.0008	-0.0035	-0.0134	0.0117	-0.0031	-0.0193	-0.0267	0.0625	-0.0114	-0.0117	0.084	0.0314	0.0664	51.108	43.0753	155.2177
49	0.0023	-0.0015	0.001	0.012	-0.0011	0.0004	-0.0178	0.0082	0.01	-0.0037	0.0217	0.0189	-0.0101	-0.0181	-0.0061	0.0349	0.0175	-0.0198	0.1044	-0.009	0.067	42.6621	64.7243	150.3621
50	0.0009	-0.0003	0.0026	0.0056	-0.0033	0.017	-0.0163	0.0143	-0.0131	-0.0081	0.0008	-0.0026	0.0094	-0.0287	-0.0198	0.0486	-0.0226	-0.007	0.1044	-0.0056	0.0563	47.6747	46.6186	149.5116
51	0.0082	-0	-0.005	0.0011	0.0024	0.01	-0.0104	0.0003	-0.0087	0.0085	-0.0008	-0.0052	0.007	-0.0062	-0.0369	0.0067	-0.0093	-0.0293	0.0136	-0.0018	0.0467	70.3282	28.6791	140.1111
52	0.0059	-0.0079	-0.0056	0.0095	0.0074	0.0306	-0.0121	0.0204	-0.0015	-0.0078	0.0007	0.0012	-0.0075	-0.0312	-0.0153	0.0255	-0.0114	-0.0187	0.0409	-0.0114	0.0491	66.1401	39.3276	128.7401
53	0.0092	-0.0028	0.0103	0.0061	-0.0028	0.0096	-0.0015	0.0033	-0.0195	-0.0081	0.0033	-0.0068	0.0066	-0.0052	0.0034	0.0916	-0.0114	0.0184	0.0527	-0.015	0.0787	100.9785	20.6386	109.8399
54	0.0059	-0.0026	0.0056	0.0054	0.001	0.0151	-0.0366	0.0025	-0.0015	-0.0091	-0.0087	0.0027	-0.0055	-0.0142	-0.0012	0.1019	-0.0239	0.0284	0.0744	-0.019	0.1344	99.9182	35.2847	86.58
55	0.0086	-0.0036	0.0039	0.0032	-0.0025	0.0029	-0.0216	0.0067	0.0055	-0.0018	0.0016	-0.0077	0.0063	-0.0063	-0.0049	0.0612	-0.0229	0.0243	0.0439	-0.0296	0.0828	104.8054	31.7994	101.7185
56	0.0006	0	0.0006	0.0013	0.0009	0.0046	0.0035	0.0082	-0.0096	-0.0054	0.0085	-0.0264	0.0132	0.0156	0.0061	0.0809	0.0071	0.0083	0.0507	-0.0449	0.1034	105.5925	22.8056	109.6038
57	0.0123	-0.0071	-0.002	0.0187	0.002	0.0101	-0.0027	0.0102	-0.0302	0.0034	0.0007	-0.0311	0.0126	0.0098	-0.0095	0.0336	0.018	-0.0231	0.0022	-0.0298	0.085	109.4697	28.0112	136.1193
58	0.0085	0.0058	0.0002	0.0073	0.0009	0.0081	-0.0022	0.0134	-0.0101	0.0116	-0.0013	-0.0213	-0.0064	0.0115	-0.0048	0.0468	-0.0088	-0.0058	0.0361	-0.0207	0.0854	119.3506	42.2657	125.6026
59	0.0014	0.0012	-0.0003	0.0014	0.0003	0.0008	0.006	-0.011	-0.0052	0.0065	0.0062	-0.0121	-0.0112	0.0028	0.0001	0.0561	0.0155	-0.0138	0.0525	0.0029	0.0733	114.9215	45.6022	143.1704
60	0.003	-0.003	0.0029	0.0077	-0.0013	0.0058	-0.0034	0.0002	-0.0014	-0.0026	-0.0068	0.0014	0.0033	0.0012	-0.0145	0.0197	0.0076	0.0061	0.0104	-0.0096	0.0338	112.0418	33.7328	123.8305
61	0.0092	-0.001	-0.0055	0.0013	0.0004	0.003	-0.0134	-0.0131	0.0158	0.0143	-0.0033	-0.0242	-0.0015	0.0119	-0.0009	0.0782	-0.0058	-0.0444	0.0843	0.013	0.0838	119.6245	50.9606	171.1437
62	0.0027	0.0037	-0.0058	0.0062	-0.0106	0.0179	0.0183	-0.01	0.0285	0.0185	0.0086	-0.0351	-0.0229	0.0418	0.0014	0.0925	0.009	-0.0174	0.1231	0.0357	0.2138	128.0199	72.8106	166.0276
63	0.0147	-0.0074	0.0082	0.0024	-0.0065	0.0068	0.0127	-0.0575	-0.0252	0.0321	0.0223	-0.0182	0.0266	0.0012	0.1389	-0.0004	0.0449	-0.1236	0.0063	0.0712	-0.062	99.9676	50.187	169.9563
64	0.0073	0.0056	0.0021	0.0074	0.0049	0.0071	-0.0033	0.0014	0.0018	-0.0114	-0.0051	0.0124	-0.0017	-0.0088	-0.0242	0.0442	0.0034	-0.0564	0.0359	0.0121	0.0118	89.0111	57.8445	166.3042

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 85 through 132 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 133 through 214 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 215 through 256 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 257 through 299 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 300 through 476 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 477 through 520 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 521 through 553 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 554 through 603 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 86 through 183 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 184 through 256 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 257 through 299 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 300 through 476 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 477 through 603 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 86 through 256 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 257 through 603 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 85 through 132 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 133 through 215 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 216 through 299 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 300 through 520 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 521 through 603 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 86 through 142 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 143 through 183 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 184 through 216 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 217 through 320 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 321 through 494 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 495 through 537 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 538 through 565 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 566 through 602 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 86 through 142 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 143 through 183 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 184 through 299 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 300 through 461 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 462 through 520 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 521 through 553 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 554 through 603 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 85 through 132 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 133 through 214 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 215 through 256 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 257 through 299 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 300 through 461 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 462 through 520 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 521 through 553 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 554 through 603 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 86 through 273 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 274 through 603 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 86 through 214 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 215 through 603 )
48	X-RAY DIFFRACTION	48	chain 'J' and (resid 85 through 132 )
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 133 through 216 )
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 217 through 299 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 300 through 476 )
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 477 through 603 )
53	X-RAY DIFFRACTION	53	chain 'K' and (resid 86 through 132 )
54	X-RAY DIFFRACTION	54	chain 'K' and (resid 133 through 183 )
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 184 through 246 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 247 through 299 )
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 300 through 494 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 495 through 537 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 538 through 565 )
60	X-RAY DIFFRACTION	60	chain 'K' and (resid 566 through 602 )
61	X-RAY DIFFRACTION	61	chain 'L' and (resid 86 through 132 )
62	X-RAY DIFFRACTION	62	chain 'L' and (resid 133 through 215 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 216 through 520 )
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 521 through 606 )

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