PDB-3mxg: Structure of Shiga Toxin type 2 (Stx2) B Pentamer Mutant Q40L

Basic information

• Entry: Database: PDB / ID: 3mxg
• Title: Structure of Shiga Toxin type 2 (Stx2) B Pentamer Mutant Q40L
• Components: Shiga-like toxin 2 subunit B
• Keywords: TOXIN / Stx2B pentamer / shiga toxin

Function / homology

Function:

hemolysis by symbiont of host erythrocytes / : / extracellular region

Domain/homology:

OB fold (Dihydrolipoamide Acetyltransferase, E2P) - #70 / Shiga-like toxin, beta subunit / Shiga-like toxin beta subunit / Enterotoxin / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Beta Barrel / Mainly Beta

Component:

D-xylose / Shiga toxin 2 subunit B

• Biological species: Escherichia coli (E. coli)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.49 Å
• Authors: Kovall, R.A. / Vander Wielen, B.D. / Friedmann, D.R. / Flagler, M.J.
• Citation: Journal: Plos One / Year: 2010; Title: Molecular basis of differential B-pentamer stability of Shiga toxins 1 and 2.; Authors: Conrady, D.G. / Flagler, M.J. / Friedmann, D.R. / Vander Wielen, B.D. / Kovall, R.A. / Weiss, A.A. / Herr, A.B.

History

Deposition	May 7, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 12, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Apr 11, 2012	Group: Database references
Revision 1.3	Nov 8, 2017	Group: Refinement description / Category: software
Revision 1.4	Jul 29, 2020	Group: Database references / Derived calculations / Structure summary Category: chem_comp / entity / pdbx_entity_nonpoly / struct_ref_seq_dif / struct_site / struct_site_gen Item: _chem_comp.name / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_ref_seq_dif.details Description: Carbohydrate remediation / Provider: repository / Type: Remediation

Assembly

Deposited unit

A: Shiga-like toxin 2 subunit B

B: Shiga-like toxin 2 subunit B

C: Shiga-like toxin 2 subunit B

D: Shiga-like toxin 2 subunit B

E: Shiga-like toxin 2 subunit B

F: Shiga-like toxin 2 subunit B

G: Shiga-like toxin 2 subunit B

H: Shiga-like toxin 2 subunit B

I: Shiga-like toxin 2 subunit B

J: Shiga-like toxin 2 subunit B

hetero molecules

Summary:

• 78.7 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	78,697	14
Polymers	78,096	10
Non-polymers	601	4
Water	522	29

1

A: Shiga-like toxin 2 subunit B

G: Shiga-like toxin 2 subunit B

H: Shiga-like toxin 2 subunit B

I: Shiga-like toxin 2 subunit B

J: Shiga-like toxin 2 subunit B

hetero molecules

Summary:

• defined by author&software
• 39.2 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	39,198	6
Polymers	39,048	5
Non-polymers	150	1
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7170 Å2
ΔGint	-35 kcal/mol
Surface area	14330 Å2
Method	PISA

2

B: Shiga-like toxin 2 subunit B

C: Shiga-like toxin 2 subunit B

D: Shiga-like toxin 2 subunit B

E: Shiga-like toxin 2 subunit B

F: Shiga-like toxin 2 subunit B

hetero molecules

Summary:

• defined by author&software
• 39.5 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	39,498	8
Polymers	39,048	5
Non-polymers	450	3
Water	90	5

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	7590 Å2
ΔGint	-35 kcal/mol
Surface area	14470 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	121.908, 69.208, 103.013
Angle α, β, γ (deg.)	90.00, 124.36, 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

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	2	A	1 - 8
2	1	1	2	B	1 - 8
3	1	1	2	C	1 - 8
4	1	1	2	D	1 - 8
5	1	1	2	E	1 - 8
6	1	1	2	F	1 - 8
7	1	1	2	G	1 - 8
8	1	1	2	H	1 - 8
9	1	1	2	I	1 - 8
10	1	1	2	J	1 - 8
1	2	1	2	A	10 - 14
2	2	1	2	B	10 - 14
3	2	1	2	C	10 - 14
4	2	1	2	D	10 - 14
5	2	1	2	E	10 - 14
6	2	1	2	F	10 - 14
7	2	1	2	G	10 - 14
8	2	1	2	H	10 - 14
9	2	1	2	I	10 - 14
10	2	1	2	J	10 - 14
1	3	1	2	A	16
2	3	1	2	B	16
3	3	1	2	C	16
4	3	1	2	D	16
5	3	1	2	E	16
6	3	1	2	F	16
7	3	1	2	G	16
8	3	1	2	H	16
9	3	1	2	I	16
10	3	1	2	J	16
1	4	1	2	A	18 - 32
2	4	1	2	B	18 - 32
3	4	1	2	C	18 - 32
4	4	1	2	D	18 - 32
5	4	1	2	E	18 - 32
6	4	1	2	F	18 - 32
7	4	1	2	G	18 - 32
8	4	1	2	H	18 - 32
9	4	1	2	I	18 - 32
10	4	1	2	J	18 - 32
1	5	1	2	A	35 - 53
2	5	1	2	B	35 - 53
3	5	1	2	C	35 - 53
4	5	1	2	D	35 - 53
5	5	1	2	E	35 - 53
6	5	1	2	F	35 - 53
7	5	1	2	G	35 - 53
8	5	1	2	H	35 - 53
9	5	1	2	I	35 - 53
10	5	1	2	J	35 - 53
1	6	1	2	A	55 - 56
2	6	1	2	B	55 - 56
3	6	1	2	C	55 - 56
4	6	1	2	D	55 - 56
5	6	1	2	E	55 - 56
6	6	1	2	F	55 - 56
7	6	1	2	G	55 - 56
8	6	1	2	H	55 - 56
9	6	1	2	I	55 - 56
10	6	1	2	J	55 - 56
1	7	1	4	A	58 - 68
2	7	1	4	B	58 - 68
3	7	1	4	C	58 - 68
4	7	1	4	D	58 - 68
5	7	1	4	E	58 - 68
6	7	1	4	F	58 - 68
7	7	1	4	G	58 - 68
8	7	1	4	H	58 - 68
9	7	1	4	I	58 - 68
10	7	1	4	J	58 - 68

Components

#1: Protein

A B C D E F G H I J
Shiga-like toxin 2 subunit B / SLT-2 B subunit / SLT-2b / SLT-IIb / Verocytotoxin 2 subunit B / Verotoxin 2 subunit B

Details:

Mass: 7809.619 Da / Num. of mol.: 10 / Fragment: unp residues 20-89 / Mutation: Q40L
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: O157:H7 / Gene: stx2B, L0104 / Plasmid: pET21b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pLysS / References: UniProt: A7UQX3

#2: Sugar

A-71 B-71 C-71 D-71
ChemComp-XLS / D-xylose

Details:

Type: D-saccharide / Mass: 150.130 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C₅H₁₀O₅

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 29 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.3 ų/Da / Density % sol: 46.45 %
• Crystal grow: Temperature: 298 K / pH: 7.1 ; Details: 100mM HEPES, 200mM Magnesium Chloride, 25% PEG-3350, pH 7.1, temperature 298K, VAPOR DIFFUSION, HANGING DROP

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1
• Detector: Type: MAR / Detector: CCD / Date: Mar 26, 2009
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 2.49→50 Å / Num. obs: 24345 / % possible obs: 98.3 % / Redundancy: 3.4 % / R_merge(I) obs: 0.078 / Net I/σ(I): 14.5
• Reflection shell: Resolution: 2.49→2.59 Å / Redundancy: 3.1 % / R_merge(I) obs: 0.291 / % possible all: 91.1

Phasing

• Phasing: Method: molecular replacement

Processing

Software

Name	Version	Classification	NB
DENZO		data reduction
SCALEPACK		data scaling
PHASER		phasing
REFMAC		refinement
PDB_EXTRACT	3.1	data extraction
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.49→30.46 Å / Cor.coef. F_o:F_c: 0.953 / Cor.coef. F_o:F_c free: 0.922 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 26.692 / SU ML: 0.269 / SU R Cruickshank DPI: 1.291 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 1.291 / ESU R Free: 0.333 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.266	1239	5.1 %	RANDOM
Rwork	0.202	-	-	-
obs	0.205	24343	97.7 %	-

• 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: 61.09 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.02 Å2	0 Å2	0.01 Å2
2-	-	-0.01 Å2	0 Å2
3-	-	-	0.04 Å2

Refinement step

Cycle: LAST / Resolution: 2.49→30.46 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5480	0	40	29	5549

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.022	5632
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.637	1.944	7614
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.544	5	692
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.983	26.169	261
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.898	15	971
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	7.259	15	10
X-RAY DIFFRACTION	r_chiral_restr	0.103	0.2	843
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	4218
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
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	0.547	1.5	3463
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.044	2	5566
X-RAY DIFFRACTION	r_scbond_it	1.745	3	2169
X-RAY DIFFRACTION	r_scangle_it	2.772	4.5	2047
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	200	tight positional	0.26	0.05
2	B	200	tight positional	0.25	0.05
3	C	200	tight positional	0.19	0.05
4	D	200	tight positional	0.2	0.05
5	E	200	tight positional	0.28	0.05
6	F	200	tight positional	0.21	0.05
7	G	200	tight positional	0.19	0.05
8	H	200	tight positional	0.19	0.05
9	I	200	tight positional	0.19	0.05
10	J	200	tight positional	0.2	0.05
1	A	268	medium positional	0.33	0.5
2	B	268	medium positional	0.36	0.5
3	C	268	medium positional	0.36	0.5
4	D	268	medium positional	0.32	0.5
5	E	268	medium positional	0.46	0.5
6	F	268	medium positional	0.31	0.5
7	G	268	medium positional	0.33	0.5
8	H	268	medium positional	0.36	0.5
9	I	268	medium positional	0.38	0.5
10	J	268	medium positional	0.32	0.5
1	A	200	tight thermal	0.72	0.5
2	B	200	tight thermal	0.68	0.5
3	C	200	tight thermal	0.65	0.5
4	D	200	tight thermal	0.85	0.5
5	E	200	tight thermal	0.66	0.5
6	F	200	tight thermal	0.92	0.5
7	G	200	tight thermal	0.79	0.5
8	H	200	tight thermal	0.8	0.5
9	I	200	tight thermal	0.59	0.5
10	J	200	tight thermal	0.7	0.5
1	A	268	medium thermal	1.02	2
2	B	268	medium thermal	0.91	2
3	C	268	medium thermal	1.06	2
4	D	268	medium thermal	1.04	2
5	E	268	medium thermal	0.95	2
6	F	268	medium thermal	1.17	2
7	G	268	medium thermal	0.99	2
8	H	268	medium thermal	0.94	2
9	I	268	medium thermal	1.01	2
10	J	268	medium thermal	1.17	2

LS refinement shell

Resolution: 2.49→2.56 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.404	71	-
Rwork	0.327	1381	-
obs	-	-	80.89 %

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	1.0903	-0.698	0.4583	6.3164	1.9676	1.8491	0.1489	-0.3016	0.2656	0.3272	-0.1506	-0.295	-0.1758	0.0194	0.0016	0.3311	-0.0937	0.0436	0.3869	-0.0577	0.3416	16.18	56.142	3.061
2	21.3602	6.6331	3.7604	24.8412	21.1957	18.27	-0.1453	-0.2329	0.0224	-0.3401	-0.2546	0.4601	-0.2837	-0.1883	0.3998	0.2672	0.0029	0.0138	0.3177	0.0333	0.2806	7.7	45.456	-5.354
3	5.3649	1.4491	1.6394	6.3001	3.3823	8.4084	-0.2337	-0.6668	0.3726	0.3804	-0.4794	0.3162	-0.3385	-0.663	0.713	0.3134	-0.0684	-0.0361	0.3785	-0.0452	0.3086	14.184	54.814	4.678
4	7.2224	-0.9962	-0.5733	1.9407	-0.3295	2.1874	0.0353	0.2617	-0.0588	-0.1083	-0.1474	0.0518	0.072	0.0908	0.1122	0.318	-0.0105	-0.0307	0.3287	0.0144	0.3659	13.718	54.444	-5.634
5	0.9787	-0.9982	1.4252	7.7851	0.1803	4.9723	-0.1672	-0.4044	0.0592	0.3198	0.1247	-0.146	-0.1257	0.1984	0.0426	0.3789	-0.025	0.009	0.5139	-0.0084	0.3345	18.622	60.527	0.206
6	16.0298	-7.8326	0.9037	6.7083	4.9536	10.8124	0.1272	-0.9917	-0.0441	0.1417	0.0069	0.1903	-0.285	-1.0576	-0.1341	0.8341	0.0472	0.2977	0.3709	-0.0554	0.6265	6.604	59.933	1.677
7	2.1598	1.6611	1.0864	6.3797	0.1694	9.5784	-0.1033	-0.5969	0.1861	0.6555	-0.0944	-0.7024	-0.235	1.0531	0.1976	0.3358	0.0097	-0.0388	0.4583	-0.0563	0.3882	22.267	64.853	-1.785
8	9.8355	0.1043	-0.4056	5.5634	1.7084	0.7867	-0.033	0.1115	-0.8167	-0.053	-0.2217	0.4899	0.2835	-0.2656	0.2548	0.4044	-0.1412	0.0338	0.4103	-0.1801	0.2444	-9.504	19.653	-13.774
9	8.3294	5.4978	3.2109	6.3514	1.8031	4.9246	0.1383	-0.4005	0.223	0.3307	-0.2744	0.3408	0.1391	-0.4359	0.136	0.337	0.0212	0.0111	0.3398	-0.0023	0.3038	-3.544	35.502	-12.121
10	5.4052	1.8841	4.3613	4.6016	2.0346	5.2063	0.1386	-0.0231	-0.1222	0.2092	-0.1163	0.3127	0.2427	-0.3214	-0.0223	0.2584	0.0006	-0.0091	0.3395	-0.0259	0.3149	-5.565	29.628	-11.762
11	2.2908	-1.2408	-0.3156	2.2114	0.6902	4.2113	0.0335	0.0084	-0.0579	0.0767	-0.0861	-0.0157	-0.0359	-0.1398	0.0525	0.2854	-0.0212	-0.0499	0.319	-0.0235	0.2908	0.759	27.746	-12.778
12	4.3704	0.6314	-1.0409	2.5546	1.3316	1.1767	0.007	0.0804	-0.1992	-0.0766	-0.2173	0.2305	0.0371	-0.116	0.2104	0.2665	-0.0335	-0.0247	0.4015	-0.0952	0.3246	-5.572	23.232	-18.376
13	0.9319	-3.6104	2.5973	14.9461	-10.7419	7.7471	-0.3429	-0.2408	-0.1594	0.5326	0.5889	0.2705	-0.3312	-0.5185	-0.246	1.0052	0.0363	0.4335	0.6453	0.0701	0.5921	-3.18	22.172	-6.414
14	2.9847	3.3088	-5.2378	4.673	-2.5581	19.8328	0.0149	0.3569	0.3983	0.0214	0.3695	0.6078	-0.0129	-0.5369	-0.3845	0.2886	-0.0499	-0.0113	0.5247	-0.0807	0.5315	-6.068	17.267	-22.494
15	3.6454	-0.9076	-1.2989	4.6924	3.7607	5.9584	-0.2334	0.3007	-0.4297	0.0019	-0.16	0.4081	0.4541	-0.4143	0.3934	0.3556	-0.0671	0.0001	0.2398	-0.0137	0.2975	3.011	11.35	-26.837
16	3.4485	0.0271	1.4898	4.4212	3.1789	8.668	0.21	-0.0054	-0.3017	0.4641	-0.134	-0.0023	0.7335	-0.2073	-0.0761	0.3062	-0.0209	0.002	0.2664	0.0148	0.3263	4.992	13.406	-19.521
17	0.6796	-0.6929	1.1789	5.149	0.1139	6.0637	-0.074	-0.0672	-0.1336	0.0112	-0.1493	-0.072	0.3097	0.1709	0.2234	0.2933	0.0028	-0.0106	0.3184	-0.0206	0.3193	10.339	14.608	-22.101
18	3.4104	-1.9102	-2.1262	1.2433	1.825	3.656	0.0843	0.014	-0.2727	-0.0983	-0.1281	0.1103	-0.2802	-0.4714	0.0437	0.2933	-0.0301	-0.0704	0.3272	-0.0133	0.3087	4.871	21.734	-27.056
19	6.009	-4.0636	0.7919	5.8884	-1.0878	5.8566	-0.0038	0.2612	-0.087	0.118	-0.3862	0.2223	0.5786	-0.2124	0.3901	0.3336	-0.1223	-0.0191	0.2949	-0.0489	0.2965	5.901	12.829	-31.1
20	1.1233	0.2104	-1.4497	5.786	-3.5268	3.7336	-0.468	0.1482	-0.2677	-0.3256	0.0622	-0.2598	0.8057	-0.1778	0.4058	0.482	-0.0116	-0.0895	0.2666	-0.0398	0.3953	11.443	8.08	-25.152
21	5.8186	9.8033	-9.1533	18.7394	-15.8387	14.4777	-0.7542	1.4244	0.3022	-1.1322	1.3126	0.9719	1.1564	-2.0387	-0.5585	0.3652	-0.1719	-0.1476	0.9292	-0.2745	0.452	5.728	15.571	-38.185
22	0.4655	0.4177	-0.6824	3.7824	-1.0238	5.065	-0.0253	0.1397	0.0468	-0.5464	0.0146	0.0731	0.1261	-0.2138	0.0106	0.2651	0.014	-0.0037	0.3192	0.01	0.2705	13.293	22.351	-43.523
23	4.4853	-0.5541	2.3569	3.1982	1.1936	7.2804	-0.1538	0.0058	-0.1323	-0.1841	0.0417	-0.1088	0.2607	-0.0552	0.1121	0.2837	-0.0479	-0.0123	0.2694	-0.0193	0.2965	16.908	19.236	-37.301
24	3.8391	0.0712	-0.379	3.1868	-0.454	8.8624	-0.0675	-0.0697	-0.114	-0.084	-0.2094	0.0545	0.0134	0.1788	0.2769	0.2364	0.0019	-0.0189	0.2875	0.0256	0.3374	19.728	24.316	-36.926
25	1.6856	0.173	-1.7825	2.7157	0.5383	2.0896	0.1203	0.0837	0.0093	-0.2751	-0.1788	0.1734	-0.179	-0.1934	0.0584	0.294	-0.0135	-0.0557	0.365	-0.034	0.2831	8.19	26.72	-36.29
26	20.36	0.1129	-3.919	3.0039	0.4976	7.5499	-0.0636	-0.0864	0.0055	-0.4128	-0.0802	-0.1766	-0.2237	0.131	0.1437	0.3629	-0.0072	-0.0332	0.2687	0.0279	0.2736	14.923	29.217	-45.847
27	14.1725	-0.718	-7.4314	0.0399	0.3846	3.9655	0.3466	0.3549	0.7119	-0.0522	-0.0014	-0.0572	-0.2371	0.0132	-0.3453	0.5648	0.0047	0.1246	0.6374	0.116	0.4407	23.499	24.687	-43.939
28	0.6952	-3.0326	-0.3771	13.8405	-0.3425	8.8518	0.1355	0.1087	-0.265	-0.9046	-0.2562	1.1282	0.1604	-1.2324	0.1207	0.4907	-0.0033	0.0082	0.4385	0.0016	0.2349	9.059	33.125	-45.23
29	4.8488	8.1977	4.0855	27.8988	7.4045	3.5205	0.1032	-0.0985	0.305	-0.3693	-0.2063	0.3854	-0.0357	-0.185	0.1031	0.5487	0.2118	0.11	0.449	0.1799	0.4648	4.417	48.749	-41.218
30	19.4734	1.7634	10.0467	4.5768	0.1227	9.3479	0.1273	0.4868	-0.0553	-0.1582	-0.0476	-0.547	-0.0801	0.6546	-0.0798	0.3912	0.0248	-0.0223	0.3259	-0.0013	0.3931	17.906	37.061	-39.544
31	5.915	2.7284	-1.6073	3.5319	1.4258	2.5348	0.0709	0.6454	0.2313	-0.6487	-0.0218	0.021	-0.6674	-0.5479	-0.0491	0.5478	0.0754	-0.0589	0.387	-0.0535	0.3972	11.285	44.468	-42.377
32	4.5011	1.3745	-1.0322	4.8403	0.2433	4.0394	0.0746	0.0238	-0.0945	-0.0682	-0.0425	-0.057	-0.2068	-0.3166	-0.0321	0.3252	0.0736	-0.0542	0.3328	-0.0107	0.3137	10.204	40.548	-34.572
33	5.3544	-2.2567	3.2799	11.7388	6.3315	7.5304	0.4888	0.2411	0.3016	-0.8849	-0.6097	-0.1694	-0.2058	-0.2384	0.1208	0.4816	0.186	0.0521	0.4293	0.1236	0.2696	4.549	48.917	-36.376
34	8.712	-4.6083	-12.6958	15.4224	12.2936	20.9122	-0.2462	0.3213	0.1601	-1.1078	0.4206	-0.1543	-0.2252	-0.2382	-0.1743	0.6748	0.1367	-0.0592	0.5023	-0.0023	0.7164	15.934	53.688	-40.487
35	9.5673	-0.5923	-3.7936	6.3137	-1.9886	4.7937	-0.1936	0.8218	-0.0405	-0.5643	0.2584	0.0113	-0.3018	-0.4471	-0.0649	0.4692	0.1112	-0.0043	0.3558	0.0352	0.2391	3.018	47.08	-33.355
36	3.279	-0.9298	-3.981	3.5982	1.2077	4.8482	0.1978	0.3493	0.1373	-0.1148	-0.0916	0.4109	-0.2523	-0.4492	-0.1063	0.254	0.1106	-0.0722	0.4191	0.0009	0.2843	-4.747	46.885	-22.848
37	8.4226	2.4384	2.2759	3.5696	-0.7319	4.2985	0.2243	0.1089	0.3888	-0.4032	-0.0937	-0.0735	-0.4092	-0.0415	-0.1306	0.3542	0.0909	-0.0247	0.3247	0.0196	0.2864	2.77	49.243	-23.418
38	4.5406	-0.405	-0.0743	2.652	-1.2551	4.7995	0.0663	0.091	0.1197	-0.3225	-0.0111	0.1556	-0.1117	-0.1455	-0.0552	0.2914	0.0028	-0.0504	0.3435	0.0197	0.2649	3.324	45.722	-18.324
39	3.8408	-3.6365	3.6036	3.4444	-3.4159	3.3935	0.2305	0.2099	-0.0962	-0.2132	-0.177	0.0781	0.2016	0.125	-0.0534	0.324	0.0815	-0.0693	0.5632	-0.0588	0.3006	-1.564	38.433	-26.641
40	7.9501	2.4528	2.2567	12.133	5.2948	6.8694	0.2071	0.1585	0.4426	0.4564	-0.0923	0.5376	0.2323	0.0744	-0.1147	0.247	0.0729	0.0219	0.3784	0.0281	0.3013	-6.395	44.43	-15.385
41	2.7592	0.1136	-1.7322	0.0559	0.5532	9.8025	0.3041	0.0169	0.6629	0.0173	-0.0576	0.0699	-0.919	-0.6481	-0.2464	0.6803	0.0552	0.2515	0.3653	-0.0102	0.5082	-1.63	49.125	-14.42
42	5.7873	2.5832	-5.9488	18.4477	-1.1929	6.2398	-0.4231	0.9753	-0.4475	-0.8908	-0.1654	1.4238	0.3814	-1.0708	0.5886	0.2997	0.0224	-0.0192	0.6032	-0.1285	0.4353	-10.635	36.025	-19.923
43	5.0132	2.5483	0.7918	3.2565	-2.0826	3.434	0.1587	-0.2347	0.2555	0.3052	-0.2682	-0.0811	-0.3864	0.2811	0.1095	0.41	0.0058	0.0608	0.2848	-0.08	0.4457	24.593	71.042	-11.578
44	11.6099	3.107	-0.7951	5.2184	-0.3887	3.8785	-0.0938	-0.4205	0.4224	-0.2603	-0.196	0.1806	-0.2053	-0.0822	0.2897	0.3897	0.0008	-0.0122	0.3302	0.0029	0.3404	17.02	69.061	-11.122
45	4.6651	-0.2145	0.0968	0.1422	0.6462	3.2657	-0.076	0.0426	0.0364	-0.0626	-0.0605	0.0476	-0.3899	-0.1981	0.1365	0.4247	-0.0364	-0.0171	0.3347	0.0051	0.3892	17.579	67.802	-16.975
46	2.4253	0.3448	4.3671	0.0582	0.5998	7.9345	0.0144	-0.0062	-0.0508	0.0198	-0.0502	-0.0518	0.0659	0.1091	0.0358	0.3395	-0.0279	-0.0444	0.4438	0.0287	0.5108	26.305	61.329	-11.545
47	3.3641	3.1246	2.853	3.2008	3.0483	2.9709	-0.135	0.2759	0.4416	-0.1283	0.1642	0.1236	-0.1648	0.1932	-0.0292	0.4162	-0.0794	-0.0057	0.4402	0.0388	0.4489	27.541	71.717	-18.809
48	3.03	-3.1555	-0.2089	8.8659	-1.8175	0.7683	-0.1672	0.0487	0.6896	0.3412	0.3601	-0.215	-0.0515	-0.1141	-0.1929	0.4737	0.0086	-0.0258	0.3041	0.0425	0.4485	19.895	74.771	-19.159
49	6.033	-8.1862	9.5916	19.3589	-2.241	29.3366	-0.4181	0.5042	0.7435	0.5801	0.5611	-2.015	-0.747	2.4392	-0.143	0.5339	-0.0831	-0.0406	0.3729	-0.0316	0.5531	34.42	66.904	-18.167
50	2.7624	0.0278	-1.218	1.7373	-0.6738	1.2028	0.2019	0.1086	0.1494	-0.3216	-0.1139	-0.4842	-0.2414	0.2436	-0.088	0.4007	-0.0865	0.0824	0.4006	-0.051	0.4563	36.239	59.691	-27.216
51	18.4195	-4.1088	1.8366	2.1601	-0.9973	6.6596	0.0124	0.7645	0.526	0.0286	0.0985	0.1654	-0.5697	0.069	-0.111	0.3217	-0.0236	-0.0061	0.3193	-0.0025	0.3611	24.57	63.269	-28.031
52	5.6049	-1.8642	2.2104	2.1856	-0.5067	1.8356	0.0446	0.5341	0.4827	0.0241	0.2451	-0.0166	-0.198	0.1812	-0.2898	0.3725	-0.0342	0.0564	0.4076	-0.0192	0.4708	30.793	59.087	-30.49
53	3.0601	2.1263	0.2442	2.677	-0.2943	3.7866	0.0742	-0.6242	0.1294	0.3344	0.1102	-0.324	-0.0003	0.0503	-0.1844	0.3494	0.0316	-0.0607	0.4892	-0.1435	0.4174	31.793	55.505	-19.821
54	10.6409	-1.0983	9.2945	3.7044	0.5983	27.6876	0.1935	0.5104	-0.0683	-0.1832	0.1556	-0.1192	0.4185	0.3866	-0.3492	0.319	-0.0385	0.03	0.3309	-0.0467	0.4419	37.358	52.748	-30.482
55	1.6203	-1.4859	-0.6737	4.1837	-3.1109	5.5403	0.1314	0.4749	0.3264	-0.5101	-0.1504	-0.3384	0.1149	-0.2926	0.0189	0.5542	-0.19	-0.0058	0.6151	0.0496	0.4119	33.004	56.93	-35.985
56	18.9763	3.6521	-16.3099	5.7526	-7.7001	18.1427	-0.2599	-1.6165	-0.0376	0.6082	-0.8546	-1.238	-0.3837	1.8837	1.1145	0.3494	-0.1071	-0.1264	0.4461	-0.0536	0.6277	40.185	48.525	-23.189
57	4.4928	-1.0154	1.6209	3.5689	-1.3311	2.7518	-0.1494	-0.3619	-0.0268	0.1074	0.2236	-0.5549	0.1779	0.4024	-0.0743	0.276	0.0383	0.054	0.4148	-0.0934	0.3256	36.019	37.846	-21.603
58	16.7309	6.2411	14.0272	33.9843	-4.6576	16.4154	0.1627	0.4896	0.6954	-1.0044	-0.4048	0.7961	-0.0826	0.3269	0.242	0.3273	0.0266	-0.0108	0.3633	-0.0821	0.3408	26.909	44.77	-32.673
59	8.575	-0.4929	-1.8695	1.9069	1.7538	2.303	-0.0416	-0.0816	-0.3072	-0.2334	0.2955	-0.4696	-0.2539	0.5728	-0.2538	0.2307	0.0358	0.0145	0.4808	0.0011	0.4475	36.849	37.289	-24.259
60	1.769	-0.9118	-0.6151	3.3915	0.4218	4.3813	-0.0281	-0.1163	-0.0805	-0.2164	0.1874	-0.1612	-0.0832	0.2326	-0.1594	0.2409	-0.0192	-0.0074	0.3308	-0.0064	0.3832	28.896	41.763	-21.211
61	8.1618	5.52	3.2347	11.8285	5.0921	5.9536	-0.0347	-0.3882	-0.6424	-0.5189	0.2678	-0.3639	-0.0525	0.0325	-0.2332	0.2828	0.09	0.0089	0.4187	0.0021	0.3783	31.912	31.732	-18.74
62	0.8372	0.9461	-1.3572	2.1317	1.6138	11.6113	-0.1735	-0.1578	-0.3284	-0.2327	-0.1567	-0.3947	0.2367	0.2311	0.3303	0.3481	-0.0027	0.0376	0.3921	0.0382	0.443	30.281	31.516	-25.275
63	10.9702	5.4069	7.9752	12.1699	1.3902	20.1281	-0.221	-1.8146	-0.7563	0.8547	0.1249	-1.1035	-0.733	0.913	0.0961	0.2026	0.1204	-0.0389	0.9044	0.0653	0.4292	32.986	36.368	-9.513
64	1.5547	0.4775	-0.3443	2.7882	-1.9385	1.6452	-0.0092	-0.3427	-0.1693	0.2174	0.0449	-0.0479	0.1157	0.2698	-0.0356	0.383	0.164	-0.0385	0.5071	0.009	0.3205	23.149	35.545	-3.197
65	4.811	0.6457	4.4632	3.9858	-0.1051	5.4886	0.0933	0.0114	-0.3485	-0.0154	0.1087	-0.0587	0.246	0.547	-0.2021	0.2674	0.0343	0.0219	0.3445	0.0367	0.3529	21.168	33.123	-10.421
66	6.375	-1.2198	-0.42	3.7641	-0.7196	8.3748	-0.0173	-0.3317	-0.0498	-0.3049	0.0419	-0.4831	0.3701	0.0432	-0.0246	0.1852	0.006	-0.0209	0.2973	-0.0073	0.3083	16.269	36.527	-9.326
67	3.7533	1.0055	1.3382	1.046	0.2262	4.8948	-0.1203	-0.1993	0.3441	0.1993	0.0464	-0.1175	-0.2081	0.6608	0.0739	0.2259	0.0097	-0.0422	0.3855	-0.0175	0.3509	25.729	44.006	-7.42
68	8.8851	1.7218	2.5278	3.1189	-0.1481	4.9893	0.3495	-0.6607	0.2226	0.1978	-0.3226	0.2097	0.3004	-0.0746	-0.0268	0.3203	0.0612	-0.0053	0.3762	0.0142	0.2656	16.822	38.043	0.952
69	10.8601	2.3492	-1.4191	13.3668	1.1715	6.8712	-0.0345	-0.2109	-0.5792	0.8783	-0.4341	0.7644	0.9078	0.1148	0.4686	0.2667	0.0057	-0.0135	0.3723	0.0312	0.2677	14.146	33.376	-3.342
70	0.4494	3.8232	-0.8627	38.1973	-6.8849	1.9105	0.1535	-0.2017	-0.0687	0.6847	-0.0715	-1.8067	-0.7219	0.6016	-0.082	0.8075	-0.4114	0.2399	0.9366	-0.2565	0.4011	22.454	46.43	3.22

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 13
2	X-RAY DIFFRACTION	2	A	14 - 18
3	X-RAY DIFFRACTION	3	A	19 - 26
4	X-RAY DIFFRACTION	4	A	27 - 42
5	X-RAY DIFFRACTION	5	A	43 - 54
6	X-RAY DIFFRACTION	6	A	55 - 64
7	X-RAY DIFFRACTION	7	A	65 - 70
8	X-RAY DIFFRACTION	8	B	1 - 8
9	X-RAY DIFFRACTION	9	B	9 - 16
10	X-RAY DIFFRACTION	10	B	17 - 25
11	X-RAY DIFFRACTION	11	B	26 - 39
12	X-RAY DIFFRACTION	12	B	40 - 54
13	X-RAY DIFFRACTION	13	B	55 - 65
14	X-RAY DIFFRACTION	14	B	66 - 70
15	X-RAY DIFFRACTION	15	C	1 - 13
16	X-RAY DIFFRACTION	16	C	14 - 25
17	X-RAY DIFFRACTION	17	C	26 - 35
18	X-RAY DIFFRACTION	18	C	36 - 42
19	X-RAY DIFFRACTION	19	C	43 - 55
20	X-RAY DIFFRACTION	20	C	56 - 65
21	X-RAY DIFFRACTION	21	C	66 - 70
22	X-RAY DIFFRACTION	22	D	1 - 13
23	X-RAY DIFFRACTION	23	D	14 - 25
24	X-RAY DIFFRACTION	24	D	26 - 34
25	X-RAY DIFFRACTION	25	D	35 - 45
26	X-RAY DIFFRACTION	26	D	46 - 54
27	X-RAY DIFFRACTION	27	D	55 - 64
28	X-RAY DIFFRACTION	28	D	65 - 70
29	X-RAY DIFFRACTION	29	E	1 - 9
30	X-RAY DIFFRACTION	30	E	10 - 17
31	X-RAY DIFFRACTION	31	E	18 - 26
32	X-RAY DIFFRACTION	32	E	27 - 46
33	X-RAY DIFFRACTION	33	E	47 - 53
34	X-RAY DIFFRACTION	34	E	54 - 61
35	X-RAY DIFFRACTION	35	E	62 - 70
36	X-RAY DIFFRACTION	36	F	1 - 13
37	X-RAY DIFFRACTION	37	F	14 - 25
38	X-RAY DIFFRACTION	38	F	26 - 35
39	X-RAY DIFFRACTION	39	F	36 - 46
40	X-RAY DIFFRACTION	40	F	47 - 55
41	X-RAY DIFFRACTION	41	F	56 - 65
42	X-RAY DIFFRACTION	42	F	66 - 70
43	X-RAY DIFFRACTION	43	G	1 - 13
44	X-RAY DIFFRACTION	44	G	14 - 25
45	X-RAY DIFFRACTION	45	G	26 - 35
46	X-RAY DIFFRACTION	46	G	36 - 46
47	X-RAY DIFFRACTION	47	G	47 - 54
48	X-RAY DIFFRACTION	48	G	55 - 65
49	X-RAY DIFFRACTION	49	G	66 - 70
50	X-RAY DIFFRACTION	50	H	1 - 13
51	X-RAY DIFFRACTION	51	H	14 - 21
52	X-RAY DIFFRACTION	52	H	22 - 34
53	X-RAY DIFFRACTION	53	H	35 - 46
54	X-RAY DIFFRACTION	54	H	47 - 54
55	X-RAY DIFFRACTION	55	H	55 - 65
56	X-RAY DIFFRACTION	56	H	66 - 70
57	X-RAY DIFFRACTION	57	I	1 - 13
58	X-RAY DIFFRACTION	58	I	14 - 18
59	X-RAY DIFFRACTION	59	I	19 - 26
60	X-RAY DIFFRACTION	60	I	27 - 46
61	X-RAY DIFFRACTION	61	I	47 - 55
62	X-RAY DIFFRACTION	62	I	56 - 65
63	X-RAY DIFFRACTION	63	I	66 - 70
64	X-RAY DIFFRACTION	64	J	1 - 13
65	X-RAY DIFFRACTION	65	J	14 - 25
66	X-RAY DIFFRACTION	66	J	26 - 35
67	X-RAY DIFFRACTION	67	J	36 - 46
68	X-RAY DIFFRACTION	68	J	47 - 55
69	X-RAY DIFFRACTION	69	J	56 - 65
70	X-RAY DIFFRACTION	70	J	66 - 70