PDB-3e7n: Crystal structure of d-ribose high-affinity transport system from...

ID or keywords:

Entry

Database: PDB / ID: 3e7n

Title

Crystal structure of d-ribose high-affinity transport system from salmonella typhimurium lt2

Components

D-ribose high-affinity transport system

Keywords

TRANSPORT PROTEIN / D-ribose transport system /

rbsD / CSGID /

Structural Genomics / NIAID Structural Genomics Centers for Infectious Diseases / Center for Structural Genomics of Infectious Diseases

Function / homology

Function and homology information

D-ribose pyranase / D-ribose pyranase activity / intramolecular transferase activity / intramolecular lyase activity / D-ribose catabolic process /

monosaccharide binding /

cytosol
Similarity search - Function

Biological species

Salmonella typhimurium (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 2.45 Å

Authors

Nocek, B. / Maltseva, N. / Gu, M. / Joachimiak, A. / Anderson, W. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To be Published
Title: Crystal structure of d-ribose high-affinity transport system from salmonella typhimurium lt2
Authors: Nocek, B. / Maltseva, N. / Gu, M. / Joachimiak, A. / Anderson, W. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Aug 18, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 26, 2008	Provider: repository / Type: Initial release
Supersession	Sep 16, 2008	ID: 3DSA
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3e7n.cif.gz	394 KB	Display	PDBx/mmCIF format
PDB format	pdb3e7n.ent.gz	343.5 KB	Display	PDB format
PDBx/mmJSON format	3e7n.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e7/3e7n ftp://data.pdbj.org/pub/pdb/validation_reports/e7/3e7n	HTTPS FTP

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Related structure data

Similar structure data	1ogc-1 1ogd-1 1ogf-1 1oge-1 3s7x-d 2q0q-3 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
Other databases	TargetDB: idp00079

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: D-ribose high-affinity transport system

B: D-ribose high-affinity transport system

C: D-ribose high-affinity transport system

D: D-ribose high-affinity transport system

E: D-ribose high-affinity transport system

F: D-ribose high-affinity transport system

G: D-ribose high-affinity transport system

H: D-ribose high-affinity transport system

I: D-ribose high-affinity transport system

J: D-ribose high-affinity transport system

K: D-ribose high-affinity transport system

L: D-ribose high-affinity transport system

M: D-ribose high-affinity transport system

N: D-ribose high-affinity transport system

O: D-ribose high-affinity transport system

hetero molecules

236 kDa, 15 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: D-ribose high-affinity transport system

B: D-ribose high-affinity transport system

C: D-ribose high-affinity transport system

D: D-ribose high-affinity transport system

E: D-ribose high-affinity transport system

hetero molecules

A: D-ribose high-affinity transport system

B: D-ribose high-affinity transport system

C: D-ribose high-affinity transport system

D: D-ribose high-affinity transport system

E: D-ribose high-affinity transport system

hetero molecules

defined by author&software
157 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: D-ribose high-affinity transport system

G: D-ribose high-affinity transport system

H: D-ribose high-affinity transport system

I: D-ribose high-affinity transport system

J: D-ribose high-affinity transport system

K: D-ribose high-affinity transport system

L: D-ribose high-affinity transport system

M: D-ribose high-affinity transport system

N: D-ribose high-affinity transport system

O: D-ribose high-affinity transport system

hetero molecules

defined by author&software
157 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	293.042, 92.726, 93.601
Angle α, β, γ (deg.)	90.00, 106.53, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
5	1	E
6	1	F
7	1	G
8	1	H
9	1	I
10	1	J
11	1	K
12	1	L
13	1	M
14	1	N
15	1	O

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg label comp-ID: MSE / Refine code: 3

Dom-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	THR	A	A	1 - 138	4 - 141
2	PHE	B	B	1 - 139	4 - 142
3	PHE	C	C	1 - 139	4 - 142
4	PHE	D	D	1 - 139	4 - 142
5	THR	E	E	1 - 138	4 - 141
6	THR	F	F	1 - 138	4 - 141
7	VAL	G	G	1 - 137	4 - 140
8	THR	H	H	1 - 138	4 - 141
9	THR	I	I	1 - 138	4 - 141
10	THR	J	J	1 - 138	4 - 141
11	THR	K	K	1 - 138	4 - 141
12	VAL	L	L	1 - 137	4 - 140
13	THR	M	M	1 - 138	4 - 141
14	THR	N	N	1 - 138	4 - 141
15	THR	O	O	1 - 138	4 - 141

#1: Protein	D-ribose high-affinity transport system Mass: 15664.208 Da / Num. of mol.: 15 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella typhimurium (bacteria) / Gene: rbsD, STM3881 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q8ZKW0
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 280 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	THE TARGET ID IDP00079 DOES NOT EXIST IN TARGETDB AT THE TIME OF PROCESSING.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.59 Å³/Da / Density % sol: 52.59 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1M Bis-tris 20% PEG MME 5000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jun 20, 2008 / Details: mirrors
Radiation	Monochromator: double crystal / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9794 Å / Relative weight: 1
Reflection	Resolution: 2.45→30 Å / Num. all: 88424 / Num. obs: 88248 / % possible obs: 99.8 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 0 / Redundancy: 3.8 % / B_iso Wilson estimate: 55.5 Å² / R_merge(I) obs: 0.12 / Net I/σ(I): 13.4
Reflection shell	Resolution: 2.45→2.49 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.75 / Mean I/σ(I) obs: 2.2 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
SBC-Collect		data collection
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing
SHELX		phasing
Coot		model building
MLPHARE		phasing
CCP4		phasing
PHENIX		phasing

Refinement

Method to determine structure:

MAD / Resolution: 2.45→30 Å / Cor.coef. F_o:F_c: 0.953 / Cor.coef. F_o:F_c free: 0.926 / SU B: 18.169 / SU ML: 0.195 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.456 / ESU R Free: 0.258 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23255	4397	5 %	RANDOM
R_work	0.19069	-	-	-
all	0.1928	87798	-	-
obs	0.19279	83401	99.21 %	-

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 mean: 14.276 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.33 Å²	0 Å²	-0.6 Å²
2-	-	0.13 Å²	0 Å²
3-	-	-	-1.8 Å²

Refinement step

Cycle: LAST / Resolution: 2.45→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15964	0	52	280	16296

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.022	16298
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	10494
X-RAY DIFFRACTION	r_angle_refined_deg	1.398	1.957	22130
X-RAY DIFFRACTION	r_angle_other_deg	0.952	3	26090
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.053	5	2106
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.355	26.012	672
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.225	15	2929
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.861	15	63
X-RAY DIFFRACTION	r_chiral_restr	0.076	0.2	2755
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	17910
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2721
X-RAY DIFFRACTION	r_nbd_refined	0.212	0.2	3288
X-RAY DIFFRACTION	r_nbd_other	0.192	0.2	10428
X-RAY DIFFRACTION	r_nbtor_refined	0.176	0.2	8083
X-RAY DIFFRACTION	r_nbtor_other	0.089	0.2	8697
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.164	0.2	406
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.01	0.2	1
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.16	0.2	49
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.278	0.2	119
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.127	0.2	24
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	0.554	1.5	12645
X-RAY DIFFRACTION	r_mcbond_other	0.148	1.5	4232
X-RAY DIFFRACTION	r_mcangle_it	0.788	2	17147
X-RAY DIFFRACTION	r_scbond_it	1.919	3	6148
X-RAY DIFFRACTION	r_scangle_it	2.863	4.5	4978
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	A	784	tight positional	0.04	0.05
2	B	784	tight positional	0.05	0.05
3	C	784	tight positional	0.04	0.05
4	D	784	tight positional	0.04	0.05
5	E	784	tight positional	0.04	0.05
6	F	784	tight positional	0.04	0.05
7	G	784	tight positional	0.04	0.05
8	H	784	tight positional	0.04	0.05
9	I	784	tight positional	0.04	0.05
10	J	784	tight positional	0.04	0.05
11	K	784	tight positional	0.04	0.05
12	L	784	tight positional	0.04	0.05
13	M	784	tight positional	0.03	0.05
14	N	784	tight positional	0.03	0.05
15	O	784	tight positional	0.04	0.05
1	A	864	loose positional	0.28	5
2	B	864	loose positional	0.45	5
3	C	864	loose positional	0.26	5
4	D	864	loose positional	0.26	5
5	E	864	loose positional	0.22	5
6	F	864	loose positional	0.44	5
7	G	864	loose positional	0.28	5
8	H	864	loose positional	0.41	5
9	I	864	loose positional	0.38	5
10	J	864	loose positional	0.22	5
11	K	864	loose positional	0.22	5
12	L	864	loose positional	0.25	5
13	M	864	loose positional	0.31	5
14	N	864	loose positional	0.23	5
15	O	864	loose positional	0.3	5
1	A	784	tight thermal	0.1	0.5
2	B	784	tight thermal	0.11	0.5
3	C	784	tight thermal	0.1	0.5
4	D	784	tight thermal	0.1	0.5
5	E	784	tight thermal	0.1	0.5
6	F	784	tight thermal	0.1	0.5
7	G	784	tight thermal	0.11	0.5
8	H	784	tight thermal	0.08	0.5
9	I	784	tight thermal	0.09	0.5
10	J	784	tight thermal	0.09	0.5
11	K	784	tight thermal	0.08	0.5
12	L	784	tight thermal	0.08	0.5
13	M	784	tight thermal	0.08	0.5
14	N	784	tight thermal	0.08	0.5
15	O	784	tight thermal	0.09	0.5
1	A	864	loose thermal	1.12	10
2	B	864	loose thermal	1.29	10
3	C	864	loose thermal	1.13	10
4	D	864	loose thermal	1.21	10
5	E	864	loose thermal	1.1	10
6	F	864	loose thermal	1.38	10
7	G	864	loose thermal	1.26	10
8	H	864	loose thermal	1.03	10
9	I	864	loose thermal	0.88	10
10	J	864	loose thermal	1.01	10
11	K	864	loose thermal	1.15	10
12	L	864	loose thermal	1.11	10
13	M	864	loose thermal	1.01	10
14	N	864	loose thermal	1.03	10
15	O	864	loose thermal	1	10

LS refinement shell

Resolution: 2.45→2.513 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.333	302	-
R_work	0.275	5979	-
obs	-	-	97.12 %

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	3.7654	0.6753	0.5328	0.7488	0.6932	0.9236	-0.0377	-0.0055	-0.0915	-0.3147	-0.2039	-0.3239	0.176	0.1663	0.2417	0.1894	0.0304	0.0415	0.0028	-0.0318	0.0656	147.2543	116.4131	-11.8025
2	2.4959	0.2548	0.179	0.7828	0.3564	1.9403	-0.0214	0.0402	-0.1191	-0.0302	-0.0225	-0.0706	-0.1212	0.003	0.0438	0.1453	0.0637	0.0309	-0.0771	-0.0206	0.0072	134.1785	119.7369	-3.5859
3	5.7226	-0.5307	-2.8891	3.3749	5.626	18.683	-0.0076	0.4065	0.4774	-0.3544	-0.2291	0.2883	-0.6666	-0.0081	0.2367	0.2553	0.1045	-0.012	-0.0697	0.0439	0.074	128.6177	129.8259	-10.4155
4	4.1592	0.1281	1.0539	1.6228	0.0473	2.0734	-0.0881	-0.0274	-0.0676	-0.1123	-0.0201	0.2119	-0.1321	-0.2143	0.1082	0.1183	0.0644	0.0401	-0.0326	-0.0687	-0.0198	128.1718	118.2	-2.1145
5	3.5038	1.478	-0.8158	0.8112	0.229	1.94	-0.0279	-0.046	0.0335	0.017	-0.1652	-0.3035	-0.1435	0.3146	0.1931	0.1661	-0.0194	0.0417	-0.0091	0.0335	0.0563	142.6939	110.5905	17.5198
6	6.8165	-0.103	0.7225	3.6083	-0.4651	1.2781	0.0066	0.1356	-0.0486	-0.0195	-0.0357	-0.0527	-0.0159	-0.0128	0.0292	0.1256	-0.0051	0.049	0.0246	0.0497	-0.0647	139.5961	100.5294	24.8813
7	2.6202	0.8611	-0.7115	4.2847	-0.9562	3.1338	-0.0504	-0.226	-0.0153	0.155	-0.0279	0.1204	-0.0995	-0.0919	0.0783	0.1148	0.0266	0.0657	-0.0154	-0.022	0.0012	129.0834	111.8482	28.8712
8	2.2104	-0.5571	-0.5251	5.68	0.1726	1.9294	0.0936	0.061	-0.0547	-0.0453	-0.1204	0.3208	0.0145	-0.1217	0.0268	0.0531	-0.0181	0.0535	-0.0315	-0.007	-0.0045	131.5992	103.8142	22.7094
9	5.7887	-1.621	-1.1507	1.471	0.3505	0.2295	0.0186	-0.0438	-0.2942	0.0281	-0.1837	-0.2492	-0.1959	0.2762	0.1651	0.0903	-0.024	-0.0158	-0.0228	0.0921	0.113	148.145	82.1423	22.7782
10	3.4355	-0.8016	-1.1906	1.71	1.6602	1.6674	0.046	-0.0092	-0.1242	-0.1838	0.0009	-0.0295	-0.0601	0.0113	-0.0468	0.0719	-0.0294	0.0389	-0.0665	0.0758	0.0832	137.8405	74.4315	17.3071
11	4.4604	2.2244	1.9417	6.041	3.1293	5.9517	0.0651	-0.2706	-0.2569	0.4325	-0.1399	0.2279	0.3609	-0.1731	0.0748	0.0798	-0.0348	0.0514	-0.0246	0.1141	0.1024	129.4839	72.0531	28.8814
12	3.2138	0.0153	-0.6844	2.6218	0.9141	3.7479	-0.0017	0.1706	-0.0928	-0.0174	-0.135	0.3526	0.0952	-0.4277	0.1367	0.0844	-0.001	0.0274	-0.0363	0.0419	0.0569	129.333	74.9711	17.1655
13	0.1872	0.1044	0.322	0.6595	-0.5508	1.4412	0.0637	0.0242	-0.0541	0.0565	-0.1711	-0.0548	-0.0212	0.0774	0.1075	0.1155	0.0034	0.0118	0.007	-0.0673	0.1231	140.4025	70.4235	-5.7994
14	2.0507	0.4494	-1.0638	0.3084	0.2247	1.5504	-0.0588	0.0246	-0.1577	0.0683	-0.129	-0.0155	0.004	-0.1492	0.1878	0.0928	0.0029	-0.0008	-0.0056	-0.106	0.172	132.7878	66.0358	-14.2897
15	6.2465	-5.4521	4.5133	8.309	-8.7919	9.8935	-0.1501	-0.2432	-0.8486	0.0041	0.1339	0.3082	0.328	-0.6995	0.0162	0.0968	-0.0797	0.0455	0.0888	-0.1882	0.1854	126.3906	59.3911	-7.1941
16	3.6743	0.0614	0.7527	4.2217	-0.6028	2.9305	-0.0084	-0.0107	-0.0132	0.1135	-0.0731	0.1973	-0.38	-0.4183	0.0815	0.0372	0.0165	-0.0189	-0.0301	-0.1248	0.0912	129.3365	72.0543	-10.7009
17	6.4852	0.5371	-2.6499	0.6349	-0.115	2.4188	-0.0526	0.0119	-0.1209	-0.0463	-0.0701	-0.0958	0.0961	0.0043	0.1227	0.1292	0.0631	0.0015	-0.0141	-0.0784	0.0805	142.656	88.1914	-24.2177
18	5.0694	2.0913	-1.781	3.7489	-0.6308	2.6473	0.0701	-0.148	0.0197	0.0494	-0.0312	0.0253	-0.0481	-0.0818	-0.0389	0.0823	0.0692	-0.0237	0.0178	-0.0638	0.0108	136.7717	102.3731	-23.1598
19	3.4328	-0.2263	0.3283	3.9431	0.699	2.9336	0.0503	0.275	0.0688	-0.3133	-0.0781	0.2833	0.0699	-0.2544	0.0278	0.098	0.0473	-0.058	0.064	-0.0779	0.0751	127.0899	95.4761	-29.949
20	3.5735	-1.9132	-0.0924	7.0096	-2.8503	1.8397	-0.0107	0.2684	0.2381	-0.8802	0.08	0.7614	-0.0433	-0.232	-0.0694	0.087	0.0853	-0.0476	0.0808	-0.1364	-0.0676	130.5635	98.7568	-27.1507
21	4.2205	-3.3978	-2.507	3.1085	3.2344	5.4538	-0.3599	-0.6096	-0.3304	-0.1553	0.1669	0.3022	0.2697	-0.0482	0.193	0.1739	-0.1847	0.062	0.2319	-0.0782	0.176	90.3619	114.9373	34.2273
22	3.4143	0.6277	0.988	0.6086	1.0162	5.366	0.0925	-0.0156	0.1312	-0.0136	-0.1953	0.2248	-0.1412	-0.4742	0.1028	0.1279	-0.0241	0.0498	-0.0198	-0.0886	0.0651	105.153	125.9038	30.3008
23	1.4594	0.1815	-0.7358	1.4195	1.4097	2.4588	-0.0097	-0.1564	-0.1601	0.1864	-0.0884	0.0514	0.3604	-0.0863	0.0981	0.1976	-0.059	0.0352	0.0305	-0.0522	0.0596	110.6221	115.879	35.8729
24	3.2328	-0.8173	-0.6874	2.862	0.7168	1.8705	0.0681	-0.0526	0.2188	-0.0967	-0.0724	-0.174	-0.0473	0.0862	0.0043	0.1342	-0.0534	0.0229	-0.0063	-0.0788	-0.0019	114.2153	123.5326	32.5335
25	4.7178	-3.026	-1.6179	5.2041	2.0159	0.8481	0.0116	-0.1613	0.2539	0.0822	-0.0929	0.0484	0.2635	-0.5719	0.0813	0.0746	-0.1226	0.0599	0.2399	-0.181	0.1137	97.8061	140.4015	51.7253
26	2.2395	-0.9055	-0.3398	1.8972	0.3809	1.2912	-0.0619	0.028	0.1063	-0.0069	-0.1177	0.1489	-0.0034	-0.243	0.1796	0.0411	-0.0187	0.0014	0.0848	-0.1367	0.0567	109.7803	149.9013	48.4261
27	6.0062	8.5144	-3.3754	40.6163	-13.0156	10.3704	0.0683	-0.2628	0.1863	-0.1672	0.1284	0.21	-0.077	-0.0578	-0.1967	0.0012	-0.0159	-0.0473	0.029	-0.1491	0.016	118.6563	153.6427	58.1083
28	3.6779	-0.8348	0.3388	4.7748	-1.4219	2.1065	-0.0648	-0.0556	0.1567	-0.0362	-0.081	-0.202	-0.0192	0.0466	0.1457	0.0247	-0.035	0.0163	0.0225	-0.1433	0.0183	115.7529	148.6064	47.9597
29	5.7826	-1.0606	-1.0807	0.2209	0.4216	2.0923	-0.1024	0.33	-0.2655	-0.0617	-0.1249	0.6047	-0.209	-0.7161	0.2272	0.1435	0.0895	-0.0059	0.3244	-0.145	0.2828	91.5188	166.7354	38.7554
30	3.8954	-1.9379	0.6139	1.399	-1.1075	1.5761	0.0304	0.2241	0.1454	0.0823	-0.0368	0.1221	-0.1752	-0.3338	0.0064	0.181	0.0759	-0.0569	0.1413	-0.1376	0.286	97.9407	168.9265	24.9734
31	1.816	0.0097	0.0613	2.8786	-0.6797	8.1405	-0.0548	-0.152	0.5389	-0.0245	-0.1447	-0.0915	-0.9151	0.1832	0.1995	0.2891	0.0391	-0.0931	0.0555	-0.0964	0.3691	106.482	178.9109	31.4437
32	2.1885	0.633	-0.7144	1.3682	0.6147	2.9566	0.0334	0.3543	0.1876	-0.0794	-0.2663	-0.0907	-0.2408	0.0215	0.2329	0.1734	0.0829	-0.0653	0.1073	-0.0277	0.1977	105.7506	170.049	23.4146
33	1.2214	0.1696	-0.4131	0.772	0.9317	1.8062	-0.0742	-0.1129	0.0219	0.138	-0.062	0.2407	-0.0252	-0.2099	0.1361	0.0858	0.1309	-0.039	0.2469	-0.056	0.2205	89.7254	158.1892	8.1476
34	1.5673	1.7267	1.3338	3.9395	0.654	1.4614	-0.0266	0.1685	0.2705	-0.1847	-0.1826	0.3663	-0.1788	-0.1767	0.2092	0.0786	0.1599	-0.0348	0.3655	-0.0907	0.1943	87.9111	156.7016	1.0269
35	3.5795	0.872	1.6269	8.9236	0.2268	4.6747	0.0177	0.8176	0.4095	-0.9273	-0.0044	0.0148	-0.5936	-0.0487	-0.0133	0.1857	0.1827	-0.0007	0.4217	0.0743	0.1325	97.1595	163.2448	-8.2026
36	3.1005	-0.1469	0.2466	3.3467	-0.5841	3.0754	0.0622	0.2963	0.1477	-0.0106	-0.0766	-0.3418	-0.0383	0.1111	0.0144	0.094	0.1414	-0.0322	0.2319	-0.0495	0.1065	100.0616	156.8291	-0.2199
37	1.2309	1.4905	2.5047	2.9845	1.5512	6.9571	0.1319	-0.5751	0.1065	-0.2676	0.194	0.1277	0.4337	0.2131	-0.3258	0.1564	-0.012	-0.1353	0.4786	-0.1283	0.2289	79.3479	128.6794	4.6386
38	2.6504	-1.6978	0.0473	4.5291	-2.2674	1.455	-0.0388	-0.0492	0.3083	-0.0538	-0.1869	0.0638	-0.1999	-0.6295	0.2257	0.0662	0.0397	-0.0601	0.2378	-0.159	0.0777	94.5314	135.6474	4.9033
39	3.2408	-0.1155	-0.0296	2.2776	-0.895	1.985	0.0995	0.0753	0.0005	-0.173	-0.0083	0.1398	0.006	-0.2258	-0.0912	0.0962	-0.0257	0.0173	0.1898	-0.129	0.0826	96.0643	123.0611	10.4178
40	3.0713	-0.8605	0.5093	2.281	-0.7889	2.2951	0.0505	0.4363	-0.0213	-0.2706	-0.1622	0.0055	0.2928	-0.1341	0.1116	0.145	0.0307	0.0321	0.1759	-0.1448	0.0309	102.6547	125.1661	-0.1469
41	7.1139	-1.0353	2.6556	2.7525	0.8107	1.5423	-0.0088	0.0603	-0.2055	0.0817	-0.2424	0.1271	0.2152	-0.1758	0.2513	0.1269	-0.1334	0.0674	0.2525	-0.1443	0.1002	97.966	133.7946	49.6218
42	3.9037	-1.2081	-1.4393	2.8411	1.9081	1.3978	-0.0029	-0.2069	0.0087	0.149	-0.0348	0.123	0.125	-0.2809	0.0377	0.1502	-0.1975	0.1279	0.3001	-0.0988	0.0934	89.4017	124.6804	46.9859
43	5.1111	1.829	1.8819	4.1582	2.5279	8.5608	0.2226	-0.7043	-0.2655	0.754	-0.3549	0.4474	0.7293	-0.5165	0.1323	0.3134	-0.3161	0.244	0.4588	-0.1346	0.1912	81.0322	120.7063	57.094
44	2.5785	0.2022	-0.1363	0.1327	-0.7849	5.1369	-0.0925	-0.3765	-0.1213	0.1717	-0.0889	0.4561	0.0219	-0.4932	0.1813	0.1185	-0.2056	0.1015	0.3833	-0.184	0.1325	83.7673	125.0815	48.6254
45	1.6108	1.0011	0.8056	0.828	-0.0853	2.0714	-0.0656	0.0578	0.1246	0.1098	-0.0826	0.1261	0.0708	-0.3888	0.1482	0.1171	-0.1316	0.0208	0.2601	-0.1486	0.1811	84.9285	121.4044	23.2999
46	1.2216	-0.7997	-0.5338	0.972	-0.5725	2.1283	-0.1494	0.0853	-0.078	-0.1022	0.0092	-0.0204	0.3937	-0.2677	0.1401	0.1815	-0.1912	-0.0164	0.3084	-0.1485	0.1786	82.4331	116.7864	17.7032
47	6.0867	-3.0839	2.1558	4.0687	-2.8068	6.2551	0.1062	0.0747	-0.3538	0.2002	-0.0243	0.2344	0.1335	-0.4245	-0.0818	0.1509	-0.3002	-0.0191	0.3854	-0.1523	0.3331	70.401	110.1997	20.4103
48	1.7646	0.6663	-1.4202	3.8144	-1.1389	2.2265	-0.003	-0.0679	0.2296	0.0825	-0.0005	0.3573	-0.3125	-0.5277	0.0035	0.0798	-0.1116	0.0253	0.3825	-0.1577	0.2232	74.1331	121.1792	20.4357
49	2.3503	-0.2292	0.9025	0.3064	-0.002	0.3727	0.1367	0.1705	0.1743	-0.1541	-0.0446	-0.057	0.1338	-0.0694	-0.092	0.0831	0.0748	-0.0361	0.388	-0.1299	0.2057	84.5707	139.5387	2.1037
50	2.0317	0.1143	-0.7428	4.6848	-0.5729	0.3319	-0.0311	-0.0033	0.0921	-0.1313	-0.057	0.391	0.105	-0.4169	0.0881	0.0327	0.0464	-0.1103	0.4878	-0.1059	0.2178	73.7927	145.7776	6.4951
51	3.9359	-1.3221	-2.6171	8.0501	2.324	5.0399	-0.0459	0.2166	0.2576	-0.5118	0.1571	0.9645	-0.1832	-0.6661	-0.1112	0.0409	-0.0135	-0.1993	0.6962	-0.0429	0.4843	60.7728	144.0337	1.5131
52	2.0413	0.1757	-0.0285	5.2936	0.9791	4.3328	0.1031	-0.0567	0.1924	0.222	-0.0203	0.8952	-0.0141	-0.6022	-0.0828	-0.0291	0.0479	-0.1006	0.4592	-0.146	0.3356	68.1194	146.1574	9.1782
53	9.7162	2.2384	-2.9421	1.0852	-3.1723	11.8175	-0.7679	-0.222	0.1918	-0.3035	-0.0575	-0.4555	0.1751	-0.728	0.8254	0.2443	0.242	-0.0559	0.3318	-0.1664	0.2831	88.4028	169.2932	15.1127
54	2.841	-0.3371	0.7031	0.0736	0.2647	3.7862	-0.0934	-0.1009	0.2563	0.0051	0.0415	0.1846	-0.1601	-0.4799	0.0519	0.153	0.2251	-0.0476	0.3617	-0.1548	0.344	77.8007	167.1833	24.89
55	4.1798	-0.5041	-1.1071	3.5683	-1.0575	9.6292	0.2182	-0.0278	0.8323	0.2326	-0.3371	0.4024	-1.4681	-1.4887	0.1189	0.2838	0.3609	0.0263	0.5647	-0.2149	0.6221	66.7677	177.8674	27.698
56	4.2846	-1.2752	0.8229	1.9897	0.1084	7.2905	-0.0009	-0.1595	0.0176	0.1071	0.0301	0.3098	-0.4307	-1.2354	-0.0292	0.0905	0.2131	0.0115	0.5412	-0.1901	0.4088	69.1544	168.2135	27.4056
57	5.9848	-0.9581	0.4928	1.6045	-0.3485	1.7709	-0.0639	0.0562	-0.08	-0.0181	-0.142	0.1118	-0.2008	-0.3014	0.2059	0.1421	0.0776	-0.017	0.2865	-0.1649	0.1802	91.6395	162.7215	43.9049
58	2.6023	-1.5191	0.8743	2.6362	-0.9869	1.4419	-0.1022	0.1856	0.1041	-0.0186	-0.0745	0.136	-0.0359	-0.5157	0.1766	0.0691	0.0016	0.0617	0.3514	-0.2603	0.1364	88.5234	154.2937	52.5977
59	3.4657	0.2534	-0.5754	6.213	-0.8859	3.1645	-0.0346	-0.5005	0.3481	0.3529	-0.0816	0.4762	-0.3206	-0.9229	0.1161	0.1002	0.1394	0.0773	0.6705	-0.3614	0.2357	78.4439	160.3853	61.1262
60	3.2013	0.1104	-1.0511	3.9889	0.9154	2.4588	-0.0174	-0.2417	0.0981	-0.0418	0.0188	0.4929	-0.0563	-0.8341	-0.0014	0.0198	-0.0237	0.0649	0.4515	-0.2885	0.1934	81.2771	153.3621	53.0024

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	-1 - 17	2 - 20
2	X-RAY DIFFRACTION	2	A	A	18 - 75	21 - 78
3	X-RAY DIFFRACTION	3	A	A	76 - 100	79 - 103
4	X-RAY DIFFRACTION	4	A	A	101 - 138	104 - 141
5	X-RAY DIFFRACTION	5	B	B	-1 - 28	2 - 31
6	X-RAY DIFFRACTION	6	B	B	29 - 57	32 - 60
7	X-RAY DIFFRACTION	7	B	B	58 - 108	61 - 111
8	X-RAY DIFFRACTION	8	B	B	109 - 138	112 - 141
9	X-RAY DIFFRACTION	9	C	C	-1 - 18	2 - 21
10	X-RAY DIFFRACTION	10	C	C	19 - 60	22 - 63
11	X-RAY DIFFRACTION	11	C	C	61 - 102	64 - 105
12	X-RAY DIFFRACTION	12	C	C	103 - 138	106 - 141
13	X-RAY DIFFRACTION	13	D	D	-1 - 34	2 - 37
14	X-RAY DIFFRACTION	14	D	D	35 - 88	38 - 91
15	X-RAY DIFFRACTION	15	D	D	89 - 106	92 - 109
16	X-RAY DIFFRACTION	16	D	D	107 - 139	110 - 142
17	X-RAY DIFFRACTION	17	E	E	-1 - 23	2 - 26
18	X-RAY DIFFRACTION	18	E	E	24 - 54	27 - 57
19	X-RAY DIFFRACTION	19	E	E	55 - 120	58 - 123
20	X-RAY DIFFRACTION	20	E	E	121 - 138	124 - 141
21	X-RAY DIFFRACTION	21	F	F	-1 - 9	2 - 12
22	X-RAY DIFFRACTION	22	F	F	10 - 36	13 - 39
23	X-RAY DIFFRACTION	23	F	F	37 - 97	40 - 100
24	X-RAY DIFFRACTION	24	F	F	98 - 138	101 - 141
25	X-RAY DIFFRACTION	25	G	G	-1 - 17	2 - 20
26	X-RAY DIFFRACTION	26	G	G	18 - 75	21 - 78
27	X-RAY DIFFRACTION	27	G	G	76 - 89	79 - 92
28	X-RAY DIFFRACTION	28	G	G	90 - 137	93 - 140
29	X-RAY DIFFRACTION	29	H	H	-1 - 18	2 - 21
30	X-RAY DIFFRACTION	30	H	H	19 - 53	22 - 56
31	X-RAY DIFFRACTION	31	H	H	54 - 102	57 - 105
32	X-RAY DIFFRACTION	32	H	H	103 - 137	106 - 140
33	X-RAY DIFFRACTION	33	I	I	-1 - 36	2 - 39
34	X-RAY DIFFRACTION	34	I	I	37 - 64	40 - 67
35	X-RAY DIFFRACTION	35	I	I	65 - 95	68 - 98
36	X-RAY DIFFRACTION	36	I	I	96 - 137	99 - 140
37	X-RAY DIFFRACTION	37	J	J	-1 - 9	2 - 12
38	X-RAY DIFFRACTION	38	J	J	10 - 26	13 - 29
39	X-RAY DIFFRACTION	39	J	J	27 - 58	30 - 61
40	X-RAY DIFFRACTION	40	J	J	59 - 138	62 - 141
41	X-RAY DIFFRACTION	41	K	K	-1 - 20	2 - 23
42	X-RAY DIFFRACTION	42	K	K	21 - 64	24 - 67
43	X-RAY DIFFRACTION	43	K	K	65 - 111	68 - 114
44	X-RAY DIFFRACTION	44	K	K	112 - 138	115 - 141
45	X-RAY DIFFRACTION	45	L	L	-1 - 37	2 - 40
46	X-RAY DIFFRACTION	46	L	L	38 - 67	41 - 70
47	X-RAY DIFFRACTION	47	L	L	68 - 108	71 - 111
48	X-RAY DIFFRACTION	48	L	L	109 - 137	112 - 140
49	X-RAY DIFFRACTION	49	M	M	-1 - 16	2 - 19
50	X-RAY DIFFRACTION	50	M	M	17 - 64	20 - 67
51	X-RAY DIFFRACTION	51	M	M	65 - 109	68 - 112
52	X-RAY DIFFRACTION	52	M	M	110 - 138	113 - 141
53	X-RAY DIFFRACTION	53	N	N	-1 - 11	2 - 14
54	X-RAY DIFFRACTION	54	N	N	12 - 65	15 - 68
55	X-RAY DIFFRACTION	55	N	N	66 - 92	69 - 95
56	X-RAY DIFFRACTION	56	N	N	93 - 137	96 - 140
57	X-RAY DIFFRACTION	57	O	O	-1 - 22	2 - 25
58	X-RAY DIFFRACTION	58	O	O	23 - 64	26 - 67
59	X-RAY DIFFRACTION	59	O	O	65 - 108	68 - 111
60	X-RAY DIFFRACTION	60	O	O	109 - 138	112 - 141

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