PDB-7fqh: Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-...

ID or keywords:

Entry

Database: PDB / ID: 7fqh

Title

Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[4-(cyclopropylmethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

Components

Legumain

Keywords

HYDROLASE/INHIBITOR / CYSTEINE PROTEASE / ALLOSTERIC INHIBITOR / ASPARAGINYL ENDOPEPTIDASE / ALZHEIMER'S DISEASE / HYDROLASE / HYDROLASE-INHIBITOR complex

Function / homology

Function and homology information

negative regulation of ERBB signaling pathway / legumain / vacuolar protein processing / renal system process / Vitamin D (calciferol) metabolism / receptor catabolic process / vitamin D metabolic process / self proteolysis / endolysosome lumen / response to acidic pH ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.18 Å

Authors

Ehler, A. / Benz, J. / Bartels, B. / Hewings-David, S. / Rudolph, M.G.

Funding support

Switzerland, 1items

Citation

Journal: To be published
Title: Crystal Structure of a human Legumain complex
Authors: Bartels, B. / Kuhn, B. / Benz, J. / Rudolph, M.G.

History

Deposition	Oct 5, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 11, 2023	Provider: repository / Type: Initial release
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection / Derived calculations Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / pdbx_validate_rmsd_angle / pdbx_validate_torsion / struct_conn Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_label_atom_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7fqh.cif.gz	335.5 KB	Display	PDBx/mmCIF format
PDB format	pdb7fqh.ent.gz	275 KB	Display	PDB format
PDBx/mmJSON format	7fqh.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7fqh_validation.pdf.gz	1.2 MB	Display	wwPDB validaton report
Full document	7fqh_full_validation.pdf.gz	1.2 MB	Display
Data in XML	7fqh_validation.xml.gz	31.7 KB	Display
Data in CIF	7fqh_validation.cif.gz	41.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fq/7fqh ftp://data.pdbj.org/pub/pdb/validation_reports/fq/7fqh	HTTPS FTP

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Group deposition

ID	G_1002245 (5 entries) 7fqh 7fqi 7fqj 7fqk 7fql
Title	To be published
Type	undefined
Description	A set of AEP_Legumain crystal structures

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Related structure data

Similar structure data	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	#224 - Aug 2018 Legumain similarity (8) #155 - Nov 2012 Vitamin D Receptor similarity (1) #247 - Jul 2020 Myelin-associated Glycoprotein similarity (1) #88 - Apr 2007 Clathrin similarity (1) #12 - Dec 2000 Pepsin similarity (1) #205 - Jan 2017 Nuclear Pore Complex similarity (1) #209 - May 2017 Tissue Transglutaminase and Celiac Disease similarity (1) #62 - Feb 2005 Major Histocompatibility Complex similarity (1) #63 - Mar 2005 T-Cell Receptor similarity (1) #64 - Apr 2005 Kinesin similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#224 - Aug 2018
Legumain
similarity (8)
#155 - Nov 2012
Vitamin D Receptor
similarity (1)
#247 - Jul 2020
Myelin-associated Glycoprotein
similarity (1)
#88 - Apr 2007
Clathrin
similarity (1)
#12 - Dec 2000
Pepsin
similarity (1)
#205 - Jan 2017
Nuclear Pore Complex
similarity (1)
#209 - May 2017
Tissue Transglutaminase and Celiac Disease
similarity (1)
#62 - Feb 2005
Major Histocompatibility Complex
similarity (1)
#63 - Mar 2005
T-Cell Receptor
similarity (1)
#64 - Apr 2005
Kinesin
similarity (1)

Deposited unit

A: Legumain

B: Legumain

D: Legumain

hetero molecules

154 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Legumain

hetero molecules

defined by author
Evidence: gel filtration, elutes as a monomer
51.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Legumain

hetero molecules

defined by author
51.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

D: Legumain

hetero molecules

defined by author
51.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	117.798, 117.798, 102.812
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	150
Space group name H-M	P321

#1: Protein

Legumain / Asparaginyl endopeptidase / Protease / cysteine 1

Mass: 50877.672 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: LGMN, PRSC1 / Plasmid: pExpreS2.1_hLGMN(18-433)_C-VD-8xHis / Production host:

Drosophila melanogaster (fruit fly) / Strain (production host): ExpreS2 / References: UniProt: Q99538, legumain

#2: Chemical

ChemComp-WR9 / N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide

Mass: 425.521 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂₄H₃₁N₃O₄ / Feature type: SUBJECT OF INVESTIGATION

#3: Chemical

ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL

Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂

#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: obtained synthetically / 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

#5: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 88 / Source method: isolated from a natural source / Formula: H₂O

Has ligand of interest

Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 1.4 Å³/Da / Density % sol: 11.98 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 26mg/mL deglycosylated protein in 25mM HEPES/NaOH pH7, 300 mM NaCl, 200mM Trehalose incubated with 10-fold excess of ligand, then mixed 50-70% with 50-30% reservoir consisting of 22.5% PEG ...Details: 26mg/mL deglycosylated protein in 25mM HEPES/NaOH pH7, 300 mM NaCl, 200mM Trehalose incubated with 10-fold excess of ligand, then mixed 50-70% with 50-30% reservoir consisting of 22.5% PEG smear low, 0.1M MES/NaOH, 10% v/v 2-Propanol, total volume 200nL

Crystal

Density Matthews: 1.4 Å³/Da / Density % sol: 11.98 %

Crystal grow

Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 26mg/mL deglycosylated protein in 25mM HEPES/NaOH pH7, 300 mM NaCl, 200mM Trehalose incubated with 10-fold excess of ligand, then mixed 50-70% with 50-30% reservoir consisting of 22.5% PEG ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

SLS

/ Beamline: X10SA / Wavelength: 1.00005 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 21, 2020

Radiation

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

Radiation wavelength

Wavelength: 1.00005 Å / Relative weight: 1

Reflection

Resolution: 2.18→51.41 Å / Num. obs: 43660 / % possible obs: 100 % / Redundancy: 10.302 % / B_iso Wilson estimate: 51.649 Å² / CC_1/2: 0.997 / R_merge(I) obs: 0.244 / R_rim(I) all: 0.257 / Χ²: 0.732 / Net I/σ(I): 7.7 / Num. measured all: 449782 / Scaling rejects: 108

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.18-2.23	10.565	4.495	0.52	33692	3190	3189	0.219	4.725	100
2.23-2.29	10.507	3.928	0.62	32634	3107	3106	0.293	4.129	100
2.29-2.36	10.347	3.04	0.8	31332	3031	3028	0.364	3.199	99.9
2.36-2.43	10.124	2.547	0.96	29604	2927	2924	0.45	2.683	99.9
2.43-2.51	9.663	1.875	1.26	27703	2867	2867	0.598	1.98	100
2.51-2.6	10.053	1.425	1.73	27836	2769	2769	0.742	1.502	100
2.6-2.7	10.783	1.159	2.24	28715	2664	2663	0.817	1.216	100
2.7-2.81	10.749	0.927	2.78	27689	2576	2576	0.877	0.974	100
2.81-2.93	10.688	0.711	3.58	26388	2469	2469	0.92	0.746	100
2.93-3.08	10.609	0.531	4.72	24953	2352	2352	0.956	0.558	100
3.08-3.24	10.4	0.373	6.48	23546	2264	2264	0.975	0.393	100
3.24-3.44	10.083	0.247	9.22	21587	2141	2141	0.989	0.26	100
3.44-3.68	9.563	0.16	12.49	19251	2013	2013	0.995	0.17	100
3.68-3.97	10.208	0.125	16.76	19180	1880	1879	0.997	0.132	99.9
3.97-4.35	10.777	0.095	21.96	18731	1738	1738	0.998	0.1	100
4.35-4.86	10.564	0.076	25.53	16754	1586	1586	0.998	0.08	100
4.86-5.62	10.316	0.078	25.32	14443	1400	1400	0.998	0.082	100
5.62-6.88	9.428	0.083	23.99	11257	1194	1194	0.997	0.087	100
6.88-9.73	9.849	0.055	32.19	9327	948	947	0.999	0.058	99.9
9.73-51.46	9.297	0.043	38.64	5160	560	555	0.998	0.046	99.1

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
REFMAC	5.8.0267	refinement
PDB_EXTRACT	3.27	data extraction
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: inhouse model

Resolution: 2.18→51.46 Å / Cor.coef. F_o:F_c: 0.907 / Cor.coef. F_o:F_c free: 0.881 / SU B: 20.907 / SU ML: 0.248 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 1.444 / ESU R Free: 0.341 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: Ligand not well defined by electron density beyond S2 pocket. Ether has unfavorable torsion angle. Electron density of volume of a whole AEP protomer is mapped onto itself by way of the 2- ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2724	1396	4.9 %	RANDOM
R_work	0.2234	-	-	-
obs	0.2258	27034	65.09 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso max: 160.35 Å² / B_iso mean: 38.796 Å² / B_iso min: 14.97 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.25 Å²	0.13 Å²	0 Å²
2-	-	0.25 Å²	-0 Å²
3-	-	-	-0.83 Å²

Refinement step

Cycle: final / Resolution: 2.18→51.46 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6279	0	2963	88	9330
B_iso mean	-	-	38.21	31.57	-
Num. residues	-	-	-	-	420

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.013	6605
X-RAY DIFFRACTION	r_bond_other_d	0.004	0.016	5877
X-RAY DIFFRACTION	r_angle_refined_deg	1.377	1.655	8962
X-RAY DIFFRACTION	r_angle_other_deg	1.202	1.615	13569
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.011	5	775
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.437	23.728	346
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.005	15	1052
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.667	15	21
X-RAY DIFFRACTION	r_chiral_restr	0.058	0.2	831
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	7522
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1531
X-RAY DIFFRACTION	r_mcbond_it	0.835	2.33	3112
X-RAY DIFFRACTION	r_mcbond_other	0.835	2.329	3110
X-RAY DIFFRACTION	r_mcangle_it	1.529	3.491	3880

LS refinement shell

Resolution: 2.175→2.232 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.451	16	-
R_work	0.363	265	-
all	-	281	-
obs	-	-	8.82 %

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	2.5843	2.726	0.2551	4.5677	0.6052	0.5057	0.1258	-0.2756	0.2584	-0.0264	-0.1676	0.0066	0.026	0.0776	0.0418	0.166	-0.0063	-0.0125	0.1806	-0.0043	0.1228	29.6694	3.1249	32.469
2	3.9885	1.8146	0.6819	1.3158	0.1012	0.4026	0.3036	0.0773	0.2164	-0.0402	-0.14	0.2266	0.0524	0.1503	-0.1637	0.1494	0.0321	-0.0006	0.1594	-0.0313	0.2016	22.2805	0.2945	22.3752
3	0.1817	0.703	0.4969	3.0538	1.9431	2.5627	0.1153	-0.0228	-0.055	0.0398	-0.1417	-0.1885	0.2007	0.4737	0.0264	0.1901	0.0671	-0.0081	0.2793	0.038	0.1921	34.6378	2.2474	29.2583
4	0.5541	-1.1113	-1.102	2.8399	2.0768	2.2255	0.0884	0.0122	-0.0542	-0.1215	-0.2039	0.0887	-0.1025	0.0175	0.1155	0.1935	0.0499	-0.107	0.1405	-0.0053	0.2603	20.2126	-11.1878	22.3206
5	1.4863	0.1831	1.5514	7.507	0.8699	1.934	0.0847	-0.0089	0.0167	-0.6126	-0.1559	0.3896	0.0273	0.105	0.0712	0.224	0.1058	-0.0836	0.137	-0.0002	0.13	20.5166	-4.444	13.741
6	10.5722	-7.6175	4.7357	6.9997	-4.2132	2.5467	0.0776	0.1858	-0.26	-0.2948	-0.0134	0.0992	0.1593	0.029	-0.0643	0.2129	0.0532	-0.0493	0.1599	-0.0235	0.1004	20.8691	1.6872	10.6258
7	0.7405	1.2578	-0.2702	3.4667	1.2819	2.4138	-0.0348	-0.1262	-0.0966	0.0153	0.0073	-0.1399	0.2385	0.3555	0.0275	0.201	0.1341	-0.0847	0.1787	-0.0106	0.1809	29.0011	-5.8303	24.7127
8	0.6265	0.9235	1.4391	1.5437	2.3756	3.6958	0.0952	-0.1146	-0.027	0.0765	-0.1333	0.088	0.1473	-0.069	0.0381	0.1805	-0.0397	-0.0415	0.2976	-0.0491	0.183	24.4097	-4.7208	39.5282
9	0.4524	-0.6128	0.35	4.7352	0.5538	0.5723	0.1353	0.2182	-0.0457	0.0879	-0.1063	0.0844	0.1151	0.2898	-0.029	0.1676	-0.0607	-0.0253	0.2853	-0.0019	0.156	34.937	-1.8099	41.2963
10	7.6712	4.446	4.0631	3.4367	2.2359	2.1737	0.2233	0.1283	-0.0773	0.1803	-0.1557	0.1005	0.0815	0.0992	-0.0676	0.1761	-0.0087	0.017	0.1749	-0.0342	0.163	25.7676	7.1453	33.1689
11	1.8314	-0.1314	0.1062	1.133	0.2055	1.0481	0.399	-0.1413	-0.0557	0.2495	-0.2287	0.3204	-0.0255	0.0723	-0.1702	0.1777	-0.1227	0.0724	0.1465	-0.0486	0.1708	19.0932	2.8635	43.4602
12	2.1004	0.3646	0.0967	0.7436	-0.6842	0.8225	0.3512	0.023	0.2374	0.2447	-0.1653	0.2812	-0.2867	0.2297	-0.186	0.237	-0.0897	0.0591	0.1549	-0.0863	0.1893	24.3318	10.6224	38.7584
13	0.4339	0.7571	-0.2158	1.3498	-0.3845	0.1101	0.3016	-0.1114	0.2171	0.448	-0.2115	0.3718	-0.1275	0.0693	-0.09	0.2263	-0.0444	0.1397	0.1435	-0.0815	0.2853	17.6438	14.9595	40.0964
14	2.7258	-0.7063	-2.8992	1.569	-0.2847	3.8649	0.4354	-0.0891	-0.1329	-0.4868	-0.1081	0.6997	-0.1822	0.1804	-0.3273	0.1901	0.0656	-0.1863	0.1249	-0.0689	0.4467	8.7004	4.133	20.5565
15	0.9691	1.1776	1.2269	2.4364	-0.5403	6.1322	0.0924	-0.1715	0.1526	-0.1584	-0.2399	0.3021	0.2188	-0.1629	0.1475	0.2561	0.0643	-0.1058	0.0704	-0.0106	0.2133	12.8477	-2.3434	15.5003
16	2.9031	1.7574	-0.6691	1.4038	-0.4616	0.9201	0.0422	0.0236	0.0279	-0.1939	-0.0293	0.1463	-0.1706	0.0559	-0.0129	0.2146	0.0344	-0.0266	0.1275	0.0056	0.1977	23.9132	14.4423	21.1928
17	1.3757	2.6567	0.2658	5.7858	-1.1761	4.6005	-0.0144	0.04	0.1056	0.0171	0.1212	0.2122	-0.4169	-0.1019	-0.1068	0.2149	0.0745	0.0466	0.0682	-0.0137	0.2335	19.338	20.1168	25.3833
18	7.1937	3.9296	2.8878	2.5056	1.1601	1.9269	0.1164	0.2127	0.4303	0.2794	0.0265	0.4694	-0.4536	0.0782	-0.143	0.3644	0.0535	0.1498	0.0757	-0.0446	0.2898	17.4015	18.586	33.1592
19	6.3578	-2.4081	-0.3189	6.7658	2.3324	0.8654	0.1804	0.1449	0.0442	-0.2436	-0.0971	-0.2836	-0.115	0.0232	-0.0833	0.1921	-0.1038	0.023	0.1948	0.0508	0.1639	34.2174	16.2442	28.0164
20	2.1805	2.7219	-1.8653	8.1344	-5.7133	4.0306	0.1779	-0.0532	-0.0961	0.0268	-0.1129	0.0986	-0.0478	0.1186	-0.0649	0.1661	-0.0068	-0.0264	0.1611	-0.0069	0.1659	36.4255	-34.8827	11.099
21	2.5227	-0.3668	-0.2107	0.2541	0.0864	0.0377	0.0261	0.0086	-0.5495	-0.1908	-0.0766	0.1757	-0.0616	0.0054	0.0505	0.1793	0.021	-0.09	0.1184	-0.0068	0.2907	29.9341	-40.3345	10.2672
22	2.3781	-0.4616	0.454	5.3554	0.3585	0.1429	0.1985	-0.1002	-0.568	-0.203	-0.1186	0.6069	0.0288	0.0175	-0.0799	0.029	0.008	-0.0742	0.1367	0.0056	0.3934	25.6141	-51.8895	12.7916
23	2.1341	-1.0268	0.7726	0.7042	-0.3431	0.2938	0.0418	-0.0249	-0.2349	-0.0913	0.0125	0.1066	-0.021	0.0205	-0.0543	0.165	0.0054	-0.0404	0.1558	0.0255	0.2015	39.751	-38.4701	12.7649
24	0.9909	0.4696	-0.6235	1.8548	0.0272	3.6583	-0.1705	-0.2895	-0.3666	0.0388	0.1441	0.1778	-0.3129	0.2245	0.0265	0.1216	0.0612	0.0934	0.227	0.1522	0.2646	35.059	-39.7164	27.9387
25	2.3708	1.7596	-2.7468	4.9512	-5.2955	6.1391	-0.127	-0.4683	-0.0918	0.2023	0.0492	-0.0546	-0.2037	0.1825	0.0778	0.1691	0.0428	-0.0297	0.2412	-0.0121	0.1337	43.7875	-28.0345	24.077
26	2.574	0.9252	-0.268	1.1953	0.218	0.3579	-0.0361	-0.1089	0.0503	-0.0483	0.0554	-0.0191	-0.2057	0.0244	-0.0193	0.1934	0.0116	-0.0477	0.1087	-0.0203	0.2005	38.6171	-23.7654	14.1084
27	3.3362	-0.7541	-2.3578	2.257	-1.426	3.5063	-0.2345	-0.3698	-0.2573	0.2128	0.1936	0.1577	-0.0293	0.1177	0.0409	0.092	0.0582	0.0291	0.2499	0.0584	0.1544	29.0969	-32.5877	27.4759
28	2.6608	-0.27	-0.4169	4.4175	-4.3487	5.7403	-0.1219	-0.3943	0.1223	-0.0315	0.0933	-0.0912	-0.188	0.009	0.0286	0.1516	0.0275	-0.0289	0.1689	-0.057	0.1262	36.3844	-19.7099	23.5002
29	1.9591	-0.7407	0.9803	1.2329	-0.0692	0.586	-0.4454	-0.4796	0.0506	-0.2587	0.355	0.3798	-0.3258	-0.1669	0.0904	0.297	0.0109	-0.1061	0.2822	0.0826	0.2892	27.6189	-26.076	25.162
30	2.9044	-0.7288	0.2234	0.2076	-0.0425	0.0248	-0.0194	-0.256	-0.889	-0.0659	0.0518	0.2917	-0.042	-0.0284	-0.0324	0.2157	0.054	-0.1632	0.0589	0.0758	0.5441	18.4904	-40.611	17.908
31	2.1976	0.6406	1.2666	5.7025	2.9587	6.617	-0.1175	0.0571	0.0466	-0.7134	-0.1567	0.5655	-0.2498	-0.0704	0.2742	0.1966	0.0695	-0.1235	0.0718	0.0149	0.1691	21.0158	-23.5011	3.8783
32	3.1995	-0.5999	-0.635	2.7283	-1.4238	1.0787	-0.2417	-0.3684	-0.1304	0.0372	0.3107	0.1933	-0.0711	-0.1451	-0.069	0.3257	0.1848	-0.0901	0.1537	-0.0293	0.2106	22.2244	-23.0806	18.5723
33	1.0388	0.7525	-1.9341	5.2676	2.0695	6.3109	0.0379	-0.0422	0.0409	-0.4816	-0.101	0.2243	-0.4018	0.1574	0.0631	0.2022	0.0504	-0.1112	0.1081	0.0098	0.1702	29.1302	-24.1253	5.3967
34	0.682	-0.2844	-1.1368	2.5043	4.4181	8.5568	-0.1312	0.0333	0.0357	-0.0124	-0.1319	0.2451	-0.0042	-0.2244	0.263	0.2035	0.0054	0.0154	0.0919	0.0077	0.1652	36.4408	-41.6069	49.8463
35	0.5217	0.8291	0.3738	2.1611	-1.0512	3.5225	0.0771	-0.0343	0.0162	0.1003	0.1187	0.0959	0.1084	-0.4239	-0.1958	0.2368	-0.0058	-0.0017	0.0986	0.0535	0.1418	44.1583	-41.9407	59.3516
36	6.9295	-2.6651	-5.6624	7.3119	2.0749	4.6293	-0.1026	0.1124	-0.1743	0.0164	-0.0435	0.1647	0.0792	-0.097	0.146	0.2725	-0.0164	-0.0231	0.0947	0.0164	0.0463	40.9436	-40.8658	45.401
37	1.4758	-2.0371	-0.2301	2.8385	0.3157	0.0386	0.0538	0.0654	0.0651	0.0465	-0.0792	-0.0683	-0.0162	-0.0065	0.0254	0.3934	-0.0788	0.0407	0.0573	0.0272	0.1515	45.1862	-31.0432	63.3517
38	0.7939	0.2378	-0.2364	8.7011	1.261	0.2773	0.0564	0.0051	-0.2287	-0.2888	-0.0927	-0.4414	-0.0519	-0.0097	0.0363	0.269	-0.0748	-0.0623	0.1243	0.087	0.1394	52.6755	-38.9408	63.7837
39	0.1919	-1.0184	0.0093	5.7185	-0.0212	0.0137	-0.1522	-0.0452	-0.1624	0.3655	0.2194	0.6355	-0.0831	0.0199	-0.0673	0.5278	-0.1051	-0.0036	0.0606	0.046	0.3538	44.2417	-35.65	56.2976
40	2.2781	-1.3348	-2.1365	0.7928	1.2605	2.0108	-0.0903	-0.0699	0.0091	0.1038	0.071	0.0158	0.1297	0.0823	0.0193	0.2457	0.095	-0.004	0.0467	0.0218	0.2878	26.656	-35.9547	50.8884
41	2.8663	-3.6969	4.1293	4.7751	-5.3288	5.9597	0.1447	0.3114	0.1823	-0.2293	-0.3821	-0.1973	0.1794	0.4037	0.2373	0.4911	0.0711	-0.1762	0.236	0.169	0.2308	30.9595	-30.4492	44.7673
42	8.761	-10.9191	3.3765	13.6097	-4.2099	1.3102	-0.0814	-0.0181	0.7014	-0.0094	-0.0637	-0.8656	0.0406	-0.0175	0.1451	0.2139	-0.1184	-0.1455	0.1874	-0.0332	0.2998	30.375	-44.2528	36.9778
43	0.4771	-0.5508	-1.033	1.6454	-1.5475	9.676	0.112	0.046	-0.0044	-0.0949	0.0244	0.0645	-0.3428	-0.3248	-0.1364	0.1768	0.0006	0.0075	0.0541	-0.0311	0.1785	34.0768	-46.1527	51.8904
44	0.5349	-2.0884	-0.1462	8.2479	0.1747	3.9526	0.017	0.0362	-0.0309	0.069	-0.0547	0.1596	0.2346	-0.0288	0.0377	0.1477	0.1043	0.021	0.0859	0.0126	0.2222	26.4424	-38.4728	63.2714
45	8.1502	-7.7601	-1.5292	16.4377	20.2562	39.3473	-0.3194	0.1115	-0.5047	0.665	-1.2318	1.1907	0.8174	-2.3635	1.5512	0.0527	-0.054	-0.0019	0.2708	0.0676	0.3673	19.3402	-43.5312	49.4018
46	0.7198	-2.1667	1.0638	7.898	-1.5581	3.6001	0.3664	-0.044	-0.1617	-1.0637	-0.2051	0.5372	0.6347	-0.3491	-0.1614	0.2336	0.0006	-0.135	0.2871	0.0399	0.1587	27.8555	-49.2559	45.2916
47	0.1304	0.0259	0.2512	1.4051	-1.3513	2.1303	0.0744	0.044	-0.0388	0.3837	0.1537	0.2642	-0.4111	-0.1503	-0.2281	0.2096	0.0703	0.0102	0.1508	-0.0329	0.1087	33.2624	-49.2695	63.5724
48	0.7293	0.0793	-1.5154	1.3672	-1.0127	3.7884	-0.1789	-0.0448	-0.0136	-0.0177	0.1665	-0	0.2078	-0.0269	0.0124	0.2204	-0.0071	-0.0111	0.1463	-0.0017	0.1065	41.4944	-57.7445	56.086
49	2.9872	-0.7674	-0.9844	2.4692	1.3931	0.8985	-0.1713	-0.011	-0.484	-0.3914	-0.0578	0.3222	-0.1572	-0.0198	0.2291	0.1509	-0.0308	-0.0573	0.0438	-0.003	0.1794	33.7596	-57.6958	54.1142

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	26 - 39
2	X-RAY DIFFRACTION	2	A	40 - 58
3	X-RAY DIFFRACTION	3	A	59 - 69
4	X-RAY DIFFRACTION	4	A	70 - 79
5	X-RAY DIFFRACTION	5	A	80 - 89
6	X-RAY DIFFRACTION	6	A	90 - 94
7	X-RAY DIFFRACTION	7	A	95 - 104
8	X-RAY DIFFRACTION	8	A	105 - 117
9	X-RAY DIFFRACTION	9	A	118 - 139
10	X-RAY DIFFRACTION	10	A	140 - 146
11	X-RAY DIFFRACTION	11	A	148 - 175
12	X-RAY DIFFRACTION	12	A	176 - 194
13	X-RAY DIFFRACTION	13	A	195 - 213
14	X-RAY DIFFRACTION	14	A	214 - 223
15	X-RAY DIFFRACTION	15	A	224 - 231
16	X-RAY DIFFRACTION	16	A	232 - 250
17	X-RAY DIFFRACTION	17	A	251 - 261
18	X-RAY DIFFRACTION	18	A	262 - 277
19	X-RAY DIFFRACTION	19	A	278 - 287
20	X-RAY DIFFRACTION	20	B	26 - 39
21	X-RAY DIFFRACTION	21	B	40 - 69
22	X-RAY DIFFRACTION	22	B	70 - 89
23	X-RAY DIFFRACTION	23	B	90 - 146
24	X-RAY DIFFRACTION	24	B	148 - 159
25	X-RAY DIFFRACTION	25	B	160 - 175
26	X-RAY DIFFRACTION	26	B	176 - 186
27	X-RAY DIFFRACTION	27	B	187 - 194
28	X-RAY DIFFRACTION	28	B	195 - 203
29	X-RAY DIFFRACTION	29	B	204 - 213
30	X-RAY DIFFRACTION	30	B	214 - 243
31	X-RAY DIFFRACTION	31	B	244 - 250
32	X-RAY DIFFRACTION	32	B	251 - 277
33	X-RAY DIFFRACTION	33	B	278 - 286
34	X-RAY DIFFRACTION	34	D	27 - 39
35	X-RAY DIFFRACTION	35	D	40 - 58
36	X-RAY DIFFRACTION	36	D	59 - 69
37	X-RAY DIFFRACTION	37	D	70 - 79
38	X-RAY DIFFRACTION	38	D	80 - 89
39	X-RAY DIFFRACTION	39	D	90 - 109
40	X-RAY DIFFRACTION	40	D	110 - 118
41	X-RAY DIFFRACTION	41	D	119 - 133
42	X-RAY DIFFRACTION	42	D	134 - 139
43	X-RAY DIFFRACTION	43	D	140 - 146
44	X-RAY DIFFRACTION	44	D	148 - 162
45	X-RAY DIFFRACTION	45	D	163 - 175
46	X-RAY DIFFRACTION	46	D	176 - 186
47	X-RAY DIFFRACTION	47	D	187 - 231
48	X-RAY DIFFRACTION	48	D	232 - 260
49	X-RAY DIFFRACTION	49	D	261 - 285

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