PDB-5boz: Ricin A chain bound to camelid nanobody (VHH9)(E1)

Basic information

• Entry: Database: PDB / ID: 5boz
• Title: Ricin A chain bound to camelid nanobody (VHH9)(E1)

Components

• Ricin
• VHH single chain antibody E1

• Keywords: Hydrolase/Immune system / Toxin / VHH antibodies / Hydrolase-Immune system complex

Function / homology

Function:

rRNA N-glycosylase / rRNA N-glycosylase activity / AMP binding / defense response / toxin activity / carbohydrate binding / killing of cells of another organism / negative regulation of translation

Domain/homology:

Ricin (A Subunit), domain 2 / Ricin (A Subunit), domain 2 / Ricin (A subunit); domain 1 / Ricin (A subunit), domain 1 / Ricin-type beta-trefoil lectin domain / Ribosome-inactivating protein conserved site / Shiga/ricin ribosomal inactivating toxins active site signature. / Ribosome-inactivating protein type 1/2 / Ribosome-inactivating protein / Ribosome-inactivating protein, subdomain 1 / Ribosome-inactivating protein, subdomain 2 / Ribosome-inactivating protein superfamily / Ribosome inactivating protein / Ricin-type beta-trefoil / Lectin domain of ricin B chain profile. / Ricin B, lectin domain / Ricin B-like lectins / Few Secondary Structures / Irregular / Immunoglobulins / Immunoglobulin-like / Sandwich / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta

Component:

Ricin

• Biological species: Ricinus communis (castor bean); Vicugna pacos (alpaca)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.1 Å
• Authors: Rudolph, M.J. / Mantis, N.

Funding support

United States, 1items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)		United States

• Citation: Journal: J. Biol. Chem. / Year: 2017; Title: Structural Analysis of Single Domain Antibodies Bound to a Second Neutralizing Hot Spot on Ricin Toxin's Enzymatic Subunit.; Authors: Rudolph, M.J. / Vance, D.J. / Cassidy, M.S. / Rong, Y. / Mantis, N.J.

History

Deposition	May 27, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 7, 2016	Provider: repository / Type: Initial release
Revision 1.1	Dec 21, 2016	Group: Database references
Revision 1.2	Feb 1, 2017	Group: Database references
Revision 1.3	Apr 12, 2017	Group: Source and taxonomy / Structure summary
Revision 1.4	Sep 13, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization

Assembly

Deposited unit

A: Ricin

G: VHH single chain antibody E1

B: Ricin

H: VHH single chain antibody E1

C: Ricin

I: VHH single chain antibody E1

D: Ricin

J: VHH single chain antibody E1

E: Ricin

K: VHH single chain antibody E1

F: Ricin

L: VHH single chain antibody E1

hetero molecules

Summary:

• 261 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	261,262	35
Polymers	259,234	12
Non-polymers	2,028	23
Water	468	26

1

A: Ricin

G: VHH single chain antibody E1

hetero molecules

Summary:

• defined by author&software
• 43.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,494	5
Polymers	43,206	2
Non-polymers	288	3
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	2480 Å2
ΔGint	-36 kcal/mol
Surface area	16600 Å2
Method	PISA

2

B: Ricin

H: VHH single chain antibody E1

hetero molecules

Summary:

• defined by author&software
• 43.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,686	7
Polymers	43,206	2
Non-polymers	480	5
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2930 Å2
ΔGint	-66 kcal/mol
Surface area	16760 Å2
Method	PISA

3

C: Ricin

I: VHH single chain antibody E1

hetero molecules

Summary:

• defined by author&software
• 43.6 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,590	6
Polymers	43,206	2
Non-polymers	384	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2030 Å2
ΔGint	-28 kcal/mol
Surface area	16820 Å2
Method	PISA

4

D: Ricin

J: VHH single chain antibody E1

hetero molecules

Summary:

• defined by author&software
• 43.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,433	5
Polymers	43,206	2
Non-polymers	228	3
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	2110 Å2
ΔGint	-28 kcal/mol
Surface area	16850 Å2
Method	PISA

5

E: Ricin

K: VHH single chain antibody E1

hetero molecules

Summary:

• defined by author&software
• 43.6 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,565	7
Polymers	43,206	2
Non-polymers	359	5
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2780 Å2
ΔGint	-51 kcal/mol
Surface area	16630 Å2
Method	PISA

6

F: Ricin

L: VHH single chain antibody E1

hetero molecules

Summary:

• defined by author&software
• 43.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	43,494	5
Polymers	43,206	2
Non-polymers	288	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2400 Å2
ΔGint	-30 kcal/mol
Surface area	16690 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	239.610, 242.884, 355.693
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	22
Space group name H-M	F222

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
1	2
2	2
1	3
2	3
3	3
4	3

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and (resseq 5:263 )
2	1	1	chain B and (resseq 5:263 )
3	1	1	chain C and (resseq 5:263 )
4	1	1	chain D and (resseq 5:263 )
5	1	1	chain E and (resseq 5:263 )
6	1	1	chain F and (resseq 5:263 )
1	1	2	chain K and (resseq 0:25 or resseq 27:74 or resseq 77:125 )
2	1	2	chain L and (resseq 0:25 or resseq 27:74 or resseq 77:125 )
1	1	3	chain G and (resseq 3:25 or resseq 27:74 or resseq 77:125 )
2	1	3	chain H and (resseq 3:25 or resseq 27:74 or resseq 77:125 )
3	1	3	chain I and (resseq 3:25 or resseq 27:74 or resseq 77:125 )
4	1	3	chain J and (resseq 3:25 or resseq 27:74 or resseq 77:125 )

NCS ensembles :

ID
1
2
3

Components

#1: Protein

A B C D E F
Ricin /

Details:

Mass: 29216.932 Da / Num. of mol.: 6 / Fragment: UNP residues 39-298
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Ricinus communis (castor bean) / Production host: Escherichia coli (E. coli) / References: UniProt: P02879, rRNA N-glycosylase

#2: Antibody

G H I J K L
VHH single chain antibody E1

Details:

Mass: 13988.741 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)

#3: Chemical

A-301 A-302 G-201 B-301 B-302 B-303 B-304 B-305 C-301 C-302 C-303 I-201 D-301 J-201 E-301 E-302 E-303 F-301 F-302 L-201
ChemComp-SO4 / SULFATE ION / Sulfate

Details:

Mass: 96.063 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: SO₄

#4: Chemical

D-302 E-304 K-201 ChemComp-CL / CHLORIDE ION / Chloride

Details:

Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl

#5: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 26 / 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: 4.99 ų/Da / Density % sol: 75.35 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 1.45 M Ammonium Sulfate, 25% glycerol

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.979 Å
• Detector: Type: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 15, 2014
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.979 Å / Relative weight: 1
• Reflection twin: Operator: -k,-h,-l / Fraction: 0.017
• Reflection: Resolution: 2.93→49.681 Å / Num. obs: 109638 / % possible obs: 99.8 % / Redundancy: 5.8 % / R_merge(I) obs: 0.2 / R_pim(I) all: 0.118 / R_rim(I) all: 0.219 / Χ²: 1.233 / Net I/av σ(I): 7.368 / Net I/σ(I): 2.4 / Num. measured all: 640340

Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)	Redundancy (%)	Num. unique all	CC1/2	Rpim(I) all	Χ2	% possible all	Rmerge(I) obs	Rrim(I) all
2.98-3.1	5.6	5459	0.562	0.973	0.782	99.9
2.98-3.03	5.2	5418	0.585	0.9	0.808	99.6
3.03-3.09	4.8	5439	0.622	0.854	0.869	99.8
3.09-3.16	5.3	5466	0.744	0.705	0.873	100
3.16-3.22	6.2	5430	0.836	0.568	0.918	100
3.22-3.3	6.4	5458	0.921	0.449	0.932	100
3.3-3.38	6.3	5448	0.925	0.356	0.942	100	0.829	0.904
3.38-3.47	6.3	5480	0.954	0.287	0.99	100	0.671	0.731
3.47-3.58	6	5465	0.964	0.239	1.051	99.9	0.541	0.592
3.58-3.69	5.6	5450	0.968	0.231	1.104	99.9	0.499	0.551
3.69-3.82	6.1	5468	0.986	0.147	1.085	99.9	0.333	0.365
3.82-3.98	6.2	5470	0.987	0.124	1.232	99.9	0.286	0.312
3.98-4.16	5.9	5470	0.99	0.107	1.321	100	0.241	0.264
4.16-4.38	5.4	5475	0.989	0.096	1.573	99.7	0.204	0.226
4.38-4.65	4.8	5465	0.991	0.086	1.776	99.7	0.171	0.192
4.65-5.01	6.3	5511	0.994	0.071	1.758	99.9	0.164	0.179
5.01-5.51	6.6	5514	0.995	0.068	1.632	100	0.161	0.175
5.51-6.31	6.1	5548	0.99	0.071	1.564	100	0.161	0.176
6.31-7.94	6.2	5551	0.996	0.047	1.467	99.9	0.107	0.117
7.94-50	5.6	5653	0.996	0.032	1.897	98.9	0.072	0.079

Phasing

• Phasing: Method: molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	3.5 Å	29.73 Å
Translation	3.5 Å	29.73 Å

Processing

Software

Name	Version	Classification
PHENIX	1.7.1_743	refinement
SCALEPACK		data scaling
PHASER	2.5.6	phasing
PDB_EXTRACT	3.15	data extraction
HKL-2000		data reduction
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.1→49.681 Å / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 37.1 / Stereochemistry target values: TWIN_LSQ_F

	Rfactor	Num. reflection	% reflection
Rfree	0.2771	4748	5.1 %
Rwork	0.2154	-	-
obs	0.2177	93146	99.84 %

• Solvent computation: Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 66.662 Ų / k_sol: 0.342 e/ų

Displacement parameters

	Baniso -1	Baniso -2	Baniso -3
1-	23.6244 Å2	-0 Å2	-0 Å2
2-	-	2.0402 Å2	-0 Å2
3-	-	-	-25.6646 Å2

Refinement step

Cycle: LAST / Resolution: 3.1→49.681 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17941	0	103	26	18070

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.016	18467
X-RAY DIFFRACTION	f_angle_d	1.818	25080
X-RAY DIFFRACTION	f_dihedral_angle_d	18.209	6682
X-RAY DIFFRACTION	f_chiral_restr	0.113	2752
X-RAY DIFFRACTION	f_plane_restr	0.008	3285

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2046	X-RAY DIFFRACTION	POSITIONAL
1	2	B	2046	X-RAY DIFFRACTION	POSITIONAL	0.062
1	3	C	2046	X-RAY DIFFRACTION	POSITIONAL	0.108
1	4	D	2046	X-RAY DIFFRACTION	POSITIONAL	0.062
1	5	E	2024	X-RAY DIFFRACTION	POSITIONAL	0.094
1	6	F	2046	X-RAY DIFFRACTION	POSITIONAL	0.071
2	1	K	961	X-RAY DIFFRACTION	POSITIONAL
2	2	L	961	X-RAY DIFFRACTION	POSITIONAL	0.087
3	1	G	907	X-RAY DIFFRACTION	POSITIONAL
3	2	H	907	X-RAY DIFFRACTION	POSITIONAL	0.065
3	3	I	900	X-RAY DIFFRACTION	POSITIONAL	0.064
3	4	J	907	X-RAY DIFFRACTION	POSITIONAL	0.065

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
3.1003-3.1538	0.4227	239	0.2855	4386	X-RAY DIFFRACTION	95
3.1538-3.2111	0.3712	244	0.2845	4380	X-RAY DIFFRACTION	95
3.2111-3.2728	0.3659	226	0.2807	4388	X-RAY DIFFRACTION	95
3.2728-3.3395	0.3725	192	0.2648	4443	X-RAY DIFFRACTION	96
3.3395-3.4121	0.3552	241	0.2621	4380	X-RAY DIFFRACTION	95
3.4121-3.4914	0.3313	218	0.2519	4413	X-RAY DIFFRACTION	95
3.4914-3.5786	0.3485	259	0.2404	4377	X-RAY DIFFRACTION	94
3.5786-3.6753	0.3132	229	0.2303	4370	X-RAY DIFFRACTION	95
3.6753-3.7833	0.3257	245	0.2224	4406	X-RAY DIFFRACTION	95
3.7833-3.9053	0.291	243	0.2145	4395	X-RAY DIFFRACTION	95
3.9053-4.0447	0.2383	219	0.204	4418	X-RAY DIFFRACTION	95
4.0447-4.2063	0.248	225	0.1996	4423	X-RAY DIFFRACTION	95
4.2063-4.3974	0.2484	247	0.1881	4379	X-RAY DIFFRACTION	94
4.3974-4.6288	0.2154	277	0.1685	4369	X-RAY DIFFRACTION	94
4.6288-4.9181	0.2022	237	0.1775	4395	X-RAY DIFFRACTION	95
4.9181-5.2966	0.2847	224	0.1863	4465	X-RAY DIFFRACTION	95
5.2966-5.8275	0.2231	205	0.1989	4477	X-RAY DIFFRACTION	96
5.8275-6.6657	0.2782	230	0.223	4472	X-RAY DIFFRACTION	95
6.6657-8.3793	0.2797	257	0.1918	4468	X-RAY DIFFRACTION	94
8.3793-35.1342	0.2373	245	0.2077	4561	X-RAY DIFFRACTION	94

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	1.9241	-0.3945	-1.39	1.9265	0.1575	1.443	-0.44	-0.8059	0.1748	0.3284	0.448	0.2567	-0.0037	-0.6011	0.003	0.4773	0.2705	0.0072	1.5219	-0.0277	0.4708	-25.5199	-52.3869	-59.744
2	3.4133	-0.6615	-0.6964	2.3591	-0.4425	0.412	-0.2666	-0.0917	0.1648	-0.0855	0.1984	0.239	-0.1731	-0.6255	0.0619	0.429	0.2604	-0.125	1.4416	-0.2058	0.4184	-23.408	-46.861	-70.4737
3	0.05	0.2679	0.2559	1.4797	1.6521	3.2424	0.0032	-0.6754	0.2372	0.272	0.1382	-0.2544	-0.6408	-0.4061	-0.0567	0.8613	0.5305	-0.2285	1.7634	-0.3637	0.6856	-28.3298	-28.6692	-55.9643
4	0.5743	0.8139	-0.9814	2.4255	-1.1518	2.0677	-0.0683	-0.4955	0.2465	0.4193	0.1434	-0.1157	-0.3052	0.0499	-0.0265	0.7702	0.5276	-0.0926	1.9206	-0.3121	0.5725	-27.162	-37.8493	-48.0592
5	5.3015	-2.4514	0.7146	3.0318	0.5361	0.5432	-0.5885	-0.2352	0.0832	0.6285	0.0686	0.1258	-0.747	1.6528	0.5978	0.795	-0.0558	-0.1084	1.3917	0.0159	0.7923	-23.8157	-55.1996	-93.1417
6	3.2281	-1.1533	-1.3421	3.4252	3.3559	3.3039	-0.0809	0.9685	0.3169	-0.7825	-0.0081	0.3738	-1.4439	-1.2491	0.1186	0.8882	-0.3184	-0.2089	1.6594	0.3237	0.6163	-21.3006	-44.0798	-114.436
7	0.1893	0.794	0.0949	3.3289	0.3979	0.0475	-0.2894	-0.0969	-0.309	0.6938	0.6936	0.2043	-0.211	-1.824	-0.3776	1.1336	0.2086	-0.2346	2.2423	-0.119	0.8377	-30.5635	-50.5016	-94.4122
8	5.4188	3.5098	-5.4591	2.273	-3.5357	5.4993	0.1073	-0.3906	-0.1499	0.3745	0.0016	-0.099	-0.305	-0.2907	-0.1096	0.7347	0.2753	-0.1843	1.8322	-0.0833	0.5529	-22.4877	-42.6568	-95.942
9	2.2744	-0.8974	-2.6804	0.5458	1.1728	3.2276	-0.4648	-0.5653	0.6531	0.256	-0.0268	-0.0132	-0.3741	-0.4756	0.447	0.9053	0.4088	-0.2995	1.4704	-0.0554	0.6529	-17.3802	-39.5924	-96.609
10	5.2137	5.8726	-1.0041	2.0002	-5.6856	4.6989	-0.8671	-0.1718	0.3382	-0.4475	0.2977	0.1111	-0.5958	-1.4392	0.5199	0.8324	0.1323	-0.1084	1.3064	-0.0832	0.5632	-30.7826	-36.1875	-94.5672
11	1.4795	-2.8564	1.8995	7.9172	-0.5578	6.4642	0.1119	-0.2137	0.2083	-0.011	-0.5686	0.7747	-0.7165	-1.4938	0.4886	0.6926	0.3894	-0.0634	1.895	0.04	0.589	-32.4292	-41.205	-100.0573
12	1.2679	-2.3076	1.3382	4.5918	-3.8471	6.4986	-0.5135	-0.0068	0.7539	-2.0723	0.4116	2.1078	0.9154	-2.1535	-0.0556	0.9003	-0.1335	-0.352	1.7901	0.0065	0.724	-30.3317	-44.404	-103.327
13	2.6513	0.2408	0.2857	1.3434	1.24	1.1457	-0.2603	0.5729	0.4041	-0.5563	0.173	0.2666	-0.743	-0.1556	0.2123	0.8923	0.3227	-0.2642	1.1625	0.009	0.4025	-22.4569	-41.3079	-96.6631
14	9.6353	2.0468	-2.287	2.0315	0.216	6.6534	-1.2598	-1.871	0.9206	0.9124	0.7745	-0.0726	-0.3719	0.1979	0.4635	0.8171	0.3117	-0.1637	1.3746	0.0107	0.6561	-22.5478	-37.2432	-86.3963
15	0.7324	0.2185	-2.2486	3.2759	-2.891	8.437	-0.4196	-0.4212	-0.0812	0.0433	-0.1005	-0.4797	1.3988	1.4358	0.61	0.8847	-0.0316	0.1066	1.685	0.1757	0.464	-19.453	-47.3096	-98.2721
16	3.2564	-0.1169	-1.7285	1.5975	0.182	3.7511	-0.1591	-0.1834	0.0121	0.2466	0.2368	0.1682	0.1985	-0.5653	-0.0308	0.5014	0.1792	0.195	0.8081	-0.0421	0.143	7.2001	-68.1589	-60.1948
17	3.9682	-0.2914	-1.5716	1.8455	-0.0153	1.7794	-0.2753	-0.0173	-0.1753	0.0243	0.2955	0.0696	0.097	-0.1905	-0.0073	0.2742	-0.1502	0.2018	0.6971	0.1007	0.2111	11.0557	-76.5615	-71.9316
18	2.1145	-0.5475	2.3706	6.0208	1.3986	6.249	-0.1035	0.1344	-0.2078	0.2023	0.5422	0.3193	0.0909	-1.0685	-0.2325	0.394	0.0518	0.2071	0.6556	0.0979	0.4549	14.2463	-85.8782	-63.2492
19	1.6382	1.9506	-1.7377	2.7217	-1.6805	3.1627	-0.4185	-0.6026	-0.3348	0.7867	0.2714	0.2448	0.9812	-0.2245	0.4759	0.6758	0.097	0.1967	1.1249	0.2754	0.4586	13.7795	-91.0179	-51.3331
20	2.2025	-0.2071	0.032	2.2131	-1.2895	0.755	-0.207	-0.3094	-0.0187	-0.4155	-0.1957	-0.2602	-0.5415	0.4119	0.2795	0.6858	-0.2976	0.0978	0.9848	-0.0218	0.3427	9.0559	-71.3161	-102.1928
21	0.1679	0.1246	-0.0236	0.0919	-0.0169	0.003	0.1141	0.0616	0.0793	-0.2032	0.1339	-0.1391	-0.1277	0.2823	-0.0295	0.8478	0.1922	0.2293	0.9092	-0.1154	0.3693	17.1715	-68.0188	-85.7994
22	4.6653	0.0291	5.8128	2.0969	-0.345	7.3101	-0.0034	-0.6434	-0.032	-0.2683	0.0258	0.1805	-0.7762	-0.7934	-0.0246	0.7455	0.0324	0.1072	0.8936	-0.1212	0.3543	4.5717	-80.573	-96.0045
23	9.6414	1.0958	3.8184	1.9993	3.9526	8.3194	0.0359	0.0023	-0.0019	0.1667	0.2497	0.4765	0.3327	-0.5858	-0.2182	0.5843	-0.3174	0.1456	0.6559	-0.1232	0.486	15.9578	-85.0432	-94.1978
24	8.8249	-3.7573	5.4515	2.5524	-2.8529	6.4024	-0.7698	0.1231	0.7216	-0.3917	-0.1395	0.4183	-0.4521	-0.1865	0.847	0.3854	-0.0349	0.0481	0.8793	-0.1151	0.3102	18.0357	-79.6439	-99.1012
25	2.7575	-0.7096	-1.9045	1.5899	1.5786	3.1087	-0.0395	-0.3105	0.0679	-0.9729	0.3575	-0.6236	-1.2676	0.7881	-0.406	0.6944	-0.4107	0.1364	1.1664	-0.1185	0.4014	15.3655	-76.8068	-102.9554
26	2.7293	-0.3609	3.0902	0.1875	-0.6816	8.6619	-0.3323	0.06	-0.3874	0.1337	0.1356	0.3067	0.2244	-0.6759	0.2079	0.6831	-0.0755	0.2077	0.9021	-0.0762	0.3137	6.2605	-78.7454	-95.3995
27	1.5888	0.2847	0.0237	3.4939	-1.636	3.8608	0.376	0.338	0.433	-0.4259	-0.1062	-0.2912	-0.8199	0.5762	-0.2246	0.706	-0.0873	0.2786	0.8854	0.1953	0.4385	44.273	-103.1702	-29.0149
28	3.3348	-0.57	-0.7345	4.7937	-1.2633	2.0375	0.2563	0.2002	0.2208	-0.0711	0.1472	0.0967	-0.5723	0.4839	-0.3382	0.573	0.0161	0.1387	0.8696	0.1096	0.2146	39.3165	-106.5925	-18.8055
29	5.4079	0.776	3.4565	2.2853	0.7478	4.5135	0.2204	-0.0513	0.3891	-0.3308	0.0228	0.2717	-0.8426	-0.6483	-0.2571	0.9778	0.2592	0.2658	0.8639	0.251	0.5417	23.9905	-99.4354	-32.3137
30	3.3134	-0.5085	1.6524	2.7959	-2.4402	2.5835	-0.5949	-0.1434	-0.012	0.7963	0.6802	-0.1896	-0.6408	-0.4827	-0.1009	0.9102	-0.2461	0.0548	1.433	-0.1606	0.5403	39.6891	-104.3129	17.0257
31	8.3627	0.2757	-0.7712	5.1409	-4.7017	4.6443	0.7664	0.3723	1.1219	0.9278	0.3077	0.1499	-1.6223	0.8892	-1.1281	1.4562	-0.023	0.2699	0.9405	-0.084	0.5665	37.5488	-102.3009	3.2057
32	2.3232	-3.3901	4.5092	4.9467	-6.5798	8.7517	0.4481	0.2533	-0.4016	-0.9075	-0.1319	0.2493	0.4663	0.9433	-0.3596	0.7648	0.2595	0.2053	0.7009	-0.0654	0.7203	31.2321	-111.6694	7.6196
33	2.143	1.1407	-2.8006	5.6112	-6.2643	8.2136	0.3944	-0.544	0.584	0.192	0.3495	-0.0843	-0.9426	-0.141	-0.717	1.3509	-0.1944	0.2564	0.7963	-0.0726	0.5686	27.6605	-98.283	5.7232
34	2.8991	-0.2319	2.5277	3.5739	1.2304	2.809	-0.4147	-0.6348	-0.168	0.2185	-0.0073	0.1116	-0.2572	-0.2384	0.39	1.4142	0.002	0.3309	1.1533	-0.0826	0.8246	32.6228	-96.651	11.26
35	5.6509	-4.4205	-5.9616	8.1925	5.9962	6.6641	1.0105	-0.911	1.0284	1.0037	0.0981	-0.2684	-0.7994	0.935	-1.0461	1.1713	0.2228	0.1337	1.3671	-0.1919	0.6105	35.8344	-98.7638	14.537
36	0.0774	0.6912	-0.5089	6.1787	-4.5456	3.3435	0.414	-0.4937	0.447	1.0415	0.6149	0.8561	-0.3474	-0.5346	-1.017	1.1168	-0.077	0.0896	1.1122	-0.0315	0.5058	33.2424	-107.1743	8.8622
37	6.319	-3.3812	-3.9897	7.6415	1.6316	7.3464	-0.3236	-0.1723	0.2431	-0.4325	0.5865	0.8303	-0.099	-1.2804	-0.2608	0.7893	0.3708	0.1118	1.2183	0.2217	0.6098	28.8937	-106.4098	-2.5287
38	2.4297	-3.4627	2.1754	6.814	-3.4991	2.0324	-0.1173	0.4684	-0.2271	-0.3058	0.2977	-0.755	0.9194	-0.4321	-0.0468	0.648	-0.2033	0.1337	0.861	0.0814	0.5481	38.9061	-109.5427	9.3878
39	1.0749	-0.4677	0.0707	0.9745	0.3157	1.8611	0.1965	0.0868	-0.2195	-0.1274	0.1512	-0.0738	0.5261	0.736	-0.209	0.6895	0.5398	-0.19	1.4857	-0.1998	0.4001	62.8144	-137.6327	-24.072
40	2.424	-0.2928	-0.5757	0.5867	0.0996	1.4355	-0.0335	-0.3167	-0.2674	-0.0065	-0.0316	-0.0509	0.1386	0.6249	0.0318	0.8386	0.6788	-0.1827	1.7236	-0.3101	0.6387	80.4382	-143.1704	-32.8389
41	6.0186	3.6521	3.7239	9.4927	3.4875	5.8771	0.2972	-0.1698	-0.013	1.1756	0.9161	0.2159	0.9967	0.6254	-1.1044	0.6928	0.3801	0.0336	1.9815	0.0469	0.6189	64.8297	-138.8859	16.7006
42	0.034	0.2866	0.3133	2.4334	2.6888	3.0329	0.2701	0.7353	-0.2773	-1.738	-0.1128	0.9828	1.2442	-0.0827	-0.1731	1.7123	0.1391	-0.3028	1.8925	0.2724	1.0274	61.7824	-146.6571	-2.6055
43	0.7683	1.5629	0.9999	7.1256	5.8209	5.5664	0.1888	0.8098	-0.2247	-0.1964	-0.0357	-0.402	0.4908	1.4358	-0.215	1.054	0.6396	-0.1277	2.352	-0.0581	0.6578	71.9992	-133.5112	7.0938
44	3.5699	-3.013	-1.661	6.1662	-1.2	3.2576	0.1306	-1.0221	-0.1276	-0.1863	-0.4925	0.4857	-0.2519	0.2121	0.304	1.2449	0.7423	-0.2512	2.5968	-0.2974	0.8846	77.3552	-143.7612	8.2268
45	2.9209	-0.068	-0.2904	1.3306	-0.2165	0.6273	0.3176	-1.1882	-0.3515	-0.2746	-0.6815	-0.0008	-0.1136	-1.1247	0.1057	1.0712	0.5632	-0.2001	1.6895	0.1054	0.6671	67.6224	-147.1748	11.0836
46	0.8724	1.3048	0.7195	7.0732	6.7968	8.0803	-0.0247	-0.2471	0.0224	-0.1035	0.4435	-0.4397	-0.3003	0.5472	-0.3901	0.8531	0.5064	-0.0253	2.2648	-0.0819	0.5809	71.231	-134.0788	13.4011
47	2.0473	-0.2137	-0.2657	1.7724	-0.201	0.0644	-0.3714	-0.4256	-0.0252	0.1349	0.4655	-0.487	-0.1251	0.232	-0.1726	1.127	0.8102	-0.1763	2.3622	-0.4368	0.858	74.3191	-140.2974	-4.8832
48	3.6261	0.1567	5.707	3.7169	-0.2182	9.0406	0.2841	-0.1177	-0.2138	0.117	-0.0114	0.1327	-0.0536	-0.5908	-0.1319	1.0623	0.3687	-0.2083	1.8654	0.0445	0.5617	66.0119	-134.6057	-0.0593
49	3.3649	3.0658	3.4342	8.3725	5.2058	4.2779	0.0752	-0.2099	0.2343	0.7763	-0.3205	-0.0593	-0.0703	-0.3107	0.2246	1.0447	0.1016	-0.211	2.0826	-0.4365	0.7348	67.9406	-131.1534	20.6585
50	1.7803	-0.3912	0.1407	0.845	0.6835	2.8672	-0.0453	-0.6759	-0.0308	0.1913	0.1823	0.0511	0.2171	-0.4134	-0.0448	0.4203	0.2815	-0.052	0.4422	0.0231	0.1583	42.0135	-52.4167	-59.4743
51	3.0593	-1.8298	0.1896	3.8186	-0.5504	2.015	-0.1501	-0.2845	-0.0187	0.0332	0.0579	-0.1094	0.1455	-0.1391	0.067	0.3581	0.2554	-0.0429	0.2299	-0.0741	0.151	49.7532	-50.0169	-70.1384
52	1.7994	-0.1056	0.5901	1.1826	-0.1933	0.3046	0.0447	0.057	0.4986	0.0519	-0.0124	0.0258	-0.0979	-0.1297	-0.0932	0.2893	0.3389	-0.0578	0.3272	-0.0614	0.3065	37.9558	-44.007	-69.0335
53	1.2205	-0.4092	0.3032	1.9079	0.6866	2.6978	-0.2438	-0.3537	0.419	0.0224	0.011	-0.0328	-0.2858	-0.0084	0.1933	0.4514	0.3573	-0.1922	0.5915	-0.2588	0.4118	38.4332	-32.0812	-56.2862
54	1.1705	0.8864	0.8397	0.7043	0.4113	2.1011	0.2686	-0.1038	-0.5268	0.0919	0.2116	-0.8228	0.4912	0.2518	-0.3472	0.4383	-0.0322	-0.2274	0.1535	-0.0135	0.5317	44.5828	-55.8729	-92.0495
55	8.8119	-3.2973	3.1665	2.6561	-0.7949	1.2448	-0.2535	0.7994	0.2746	-1.0275	-0.3573	-0.0205	-0.096	-0.3951	0.5381	0.9021	-0.0833	-0.0467	0.8069	0.0096	0.2346	45.2845	-44.1625	-114.095
56	3.2366	1.3844	0.1877	2.5852	0.3228	0.906	0.1787	-0.5101	-0.1671	0.3626	0.0869	-0.2464	0.6932	-0.3578	0.0475	0.3106	-0.023	-0.2371	0.1794	-0.0301	0.3554	36.786	-51.4551	-92.729
57	3.0227	-0.9635	-3.58	1.9064	0.3304	4.6485	0.0205	-0.2887	0.4376	-0.0578	-0.1633	-0.2486	0.0009	0.4419	-0.126	0.0339	0.0098	-0.0172	0.1726	-0.0435	0.4152	47.9848	-40.9889	-96.2162
58	1.2267	-0.4155	-0.0914	0.6353	0.9077	2.6924	-0.0648	0.1081	0.2442	-0.2508	0.1135	0.1131	-0.4384	-0.1866	-0.039	0.174	-0.1634	-0.0817	0.2299	0.0766	0.3446	39.6771	-40.807	-97.7015
59	4.1889	0.3085	2.6506	7.0022	-2.441	2.6724	-0.1394	-0.512	1.0255	0.0096	-0.2046	0.1761	-0.8074	-0.1171	0.2294	0.3373	-0.0498	-0.0504	0.1467	-0.0623	0.3915	44.471	-37.1785	-86.3161
60	0.8868	-0.0916	-0.851	0.3343	0.0586	0.819	0.0435	0.2303	0.1309	-0.0718	-0.0863	-0.1483	0.001	0.2362	0.1619	0.0253	0.0284	-0.0578	0.2542	0.0036	0.3	48.0116	-47.3749	-98.1868
61	1.8558	-0.8615	-1.3351	2.9556	1.5016	3.0535	0.2006	0.402	-0.2274	-0.2234	0.1027	0.117	0.8027	-0.2069	-0.1667	0.7004	0.286	-0.2907	0.4768	-0.1197	0.3546	7.9903	-18.0217	-29.1911
62	1.2847	-0.7707	0.2066	1.3438	0.2481	1.8579	0.1056	0.0248	-0.1492	0.125	0.1309	-0.0622	0.4431	0.2669	0.0482	0.3339	0.5047	-0.0622	0.2508	-0.188	0.0964	12.9701	-14.6891	-18.9652
63	3.2592	-1.4221	-1.4387	1.2909	1.7965	2.9556	-0.2444	-0.4381	-0.1085	0.4461	0.2685	-0.1266	0.2853	0.4796	0.1092	0.7106	0.4806	-0.163	0.6979	-0.2145	0.3599	25.0362	-21.9899	-25.3153
64	3.418	-0.8683	-2.7938	3.5862	2.8545	3.6482	-0.0123	-0.3294	-0.0798	-0.0214	0.3192	-0.563	0.1453	0.8227	-0.3717	0.7603	0.3917	-0.1189	0.7442	-0.3249	0.4533	30.1455	-21.7117	-37.2684
65	3.5216	-3.7144	2.5589	5.0768	-4.1716	3.7299	0.8807	1.285	-0.946	-1.6275	0.2542	0.9469	-0.3093	0.0508	-1.0992	0.8149	0.0969	-0.0696	0.9844	-0.1678	0.4659	5.6868	-16.3517	4.3247
66	7.416	-0.3506	-2.7504	6.0029	-0.507	1.0878	0.5999	-0.9938	0.087	0.9398	0.0944	-0.3399	1.2828	1.1345	-0.5966	1.3762	0.2487	0.0963	1.3319	-0.0219	0.3734	17.0003	-14.4592	25.309
67	3.5134	0.5316	-0.4233	3.4676	-0.8165	0.464	0.5328	0.7252	-0.3747	-1.0599	0.4491	0.5898	1.6663	-0.5161	-0.948	1.5651	0.1817	-0.101	0.626	0.1839	0.5393	9.7072	-23.2203	4.3439
68	2.7262	-1.6925	-1.9587	5.026	5.9356	7.0096	0.0497	-0.0093	-0.1055	-0.619	0.3868	-0.5877	-0.0025	0.7526	-0.4792	0.6703	0.3548	-0.0693	0.8748	-0.2403	0.3469	19.7484	-11.7798	7.3252
69	6.0911	-3.7348	-0.5367	6.8147	3.3413	4.3928	-0.4926	-0.7089	0.0141	0.5059	0.78	-0.0735	0.2651	0.7472	-0.0699	1.0379	0.6288	-0.1848	0.9648	-0.1261	0.5187	24.5257	-23.1416	5.4249
70	3.2571	-1.8993	0.1405	3.2512	2.1602	7.1517	0.1728	-0.7379	-0.2727	0.3846	0.1971	-0.3503	1.7645	1.6159	-0.3714	1.282	0.3426	-0.248	1.0035	-0.0856	0.4829	19.6789	-20.4398	14.7643
71	0.646	0.4951	-0.4894	0.3793	-0.3748	0.3709	0.1825	-0.2686	-0.0437	0.0993	0.0497	0.0564	-0.1909	0.186	0.0377	0.6405	0.3637	-0.1594	0.6672	-0.216	0.3124	17.1899	-16.8079	0.8664
72	7.0198	0.449	3.0641	1.7727	-1.705	3.4094	0.3678	0.2801	-0.3853	-0.2597	-0.2206	-0.1246	0.4615	0.7089	-0.1027	0.5644	0.3696	-0.2269	0.9805	-0.3058	0.5209	23.406	-15.2592	-2.6209
73	9.3069	0.5101	7.2229	8.738	-1.02	6.9115	-0.2225	-0.1813	0.4199	0.1938	-0.1413	1.1537	-0.4989	-1.1698	0.3625	0.3946	0.2634	-0.1429	0.5087	-0.1094	0.5141	11.8183	-13.451	1.6591
74	2.0159	1.8919	-2.0843	8.9092	1.7103	4.0394	-0.2936	-0.232	0.3212	0.0686	-0.2379	-0.1359	-0.6606	0.9653	0.4146	0.9654	0.2383	-0.2705	0.6902	-0.1511	0.4323	15.6687	-9.6127	20.6786

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 5:97)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 98:201)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 202:247)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 248:263)
5	X-RAY DIFFRACTION	5	chain 'G' and (resseq 0:7)
6	X-RAY DIFFRACTION	6	chain 'G' and (resseq 8:16)
7	X-RAY DIFFRACTION	7	chain 'G' and (resseq 17:32)
8	X-RAY DIFFRACTION	8	chain 'G' and (resseq 33:39)
9	X-RAY DIFFRACTION	9	chain 'G' and (resseq 40:51)
10	X-RAY DIFFRACTION	10	chain 'G' and (resseq 52:64)
11	X-RAY DIFFRACTION	11	chain 'G' and (resseq 65:77)
12	X-RAY DIFFRACTION	12	chain 'G' and (resseq 78:84)
13	X-RAY DIFFRACTION	13	chain 'G' and (resseq 85:103)
14	X-RAY DIFFRACTION	14	chain 'G' and (resseq 104:112)
15	X-RAY DIFFRACTION	15	chain 'G' and (resseq 113:125)
16	X-RAY DIFFRACTION	16	chain 'B' and (resseq 5:122)
17	X-RAY DIFFRACTION	17	chain 'B' and (resseq 123:193)
18	X-RAY DIFFRACTION	18	chain 'B' and (resseq 194:219)
19	X-RAY DIFFRACTION	19	chain 'B' and (resseq 220:264)
20	X-RAY DIFFRACTION	20	chain 'H' and (resseq -1:23)
21	X-RAY DIFFRACTION	21	chain 'H' and (resseq 24:32)
22	X-RAY DIFFRACTION	22	chain 'H' and (resseq 33:51)
23	X-RAY DIFFRACTION	23	chain 'H' and (resseq 52:64)
24	X-RAY DIFFRACTION	24	chain 'H' and (resseq 65:77)
25	X-RAY DIFFRACTION	25	chain 'H' and (resseq 78:84)
26	X-RAY DIFFRACTION	26	chain 'H' and (resseq 85:125)
27	X-RAY DIFFRACTION	27	chain 'C' and (resseq 5:97)
28	X-RAY DIFFRACTION	28	chain 'C' and (resseq 98:193)
29	X-RAY DIFFRACTION	29	chain 'C' and (resseq 194:263)
30	X-RAY DIFFRACTION	30	chain 'I' and (resseq 3:23)
31	X-RAY DIFFRACTION	31	chain 'I' and (resseq 24:39)
32	X-RAY DIFFRACTION	32	chain 'I' and (resseq 40:51)
33	X-RAY DIFFRACTION	33	chain 'I' and (resseq 52:64)
34	X-RAY DIFFRACTION	34	chain 'I' and (resseq 65:77)
35	X-RAY DIFFRACTION	35	chain 'I' and (resseq 78:84)
36	X-RAY DIFFRACTION	36	chain 'I' and (resseq 85:103)
37	X-RAY DIFFRACTION	37	chain 'I' and (resseq 104:112)
38	X-RAY DIFFRACTION	38	chain 'I' and (resseq 113:125)
39	X-RAY DIFFRACTION	39	chain 'D' and (resseq 5:193)
40	X-RAY DIFFRACTION	40	chain 'D' and (resseq 194:263)
41	X-RAY DIFFRACTION	41	chain 'J' and (resseq 3:23)
42	X-RAY DIFFRACTION	42	chain 'J' and (resseq 24:32)
43	X-RAY DIFFRACTION	43	chain 'J' and (resseq 33:51)
44	X-RAY DIFFRACTION	44	chain 'J' and (resseq 52:69)
45	X-RAY DIFFRACTION	45	chain 'J' and (resseq 70:84)
46	X-RAY DIFFRACTION	46	chain 'J' and (resseq 85:99)
47	X-RAY DIFFRACTION	47	chain 'J' and (resseq 100:109)
48	X-RAY DIFFRACTION	48	chain 'J' and (resseq 110:119)
49	X-RAY DIFFRACTION	49	chain 'J' and (resseq 120:125)
50	X-RAY DIFFRACTION	50	chain 'E' and (resseq 5:97)
51	X-RAY DIFFRACTION	51	chain 'E' and (resseq 98:156)
52	X-RAY DIFFRACTION	52	chain 'E' and (resseq 157:193)
53	X-RAY DIFFRACTION	53	chain 'E' and (resseq 194:263)
54	X-RAY DIFFRACTION	54	chain 'K' and (resseq -1:7)
55	X-RAY DIFFRACTION	55	chain 'K' and (resseq 8:17)
56	X-RAY DIFFRACTION	56	chain 'K' and (resseq 18:32)
57	X-RAY DIFFRACTION	57	chain 'K' and (resseq 33:51)
58	X-RAY DIFFRACTION	58	chain 'K' and (resseq 52:103)
59	X-RAY DIFFRACTION	59	chain 'K' and (resseq 104:112)
60	X-RAY DIFFRACTION	60	chain 'K' and (resseq 113:125)
61	X-RAY DIFFRACTION	61	chain 'F' and (resseq 5:97)
62	X-RAY DIFFRACTION	62	chain 'F' and (resseq 98:193)
63	X-RAY DIFFRACTION	63	chain 'F' and (resseq 194:219)
64	X-RAY DIFFRACTION	64	chain 'F' and (resseq 220:264)
65	X-RAY DIFFRACTION	65	chain 'L' and (resseq 0:7)
66	X-RAY DIFFRACTION	66	chain 'L' and (resseq 8:17)
67	X-RAY DIFFRACTION	67	chain 'L' and (resseq 18:32)
68	X-RAY DIFFRACTION	68	chain 'L' and (resseq 33:51)
69	X-RAY DIFFRACTION	69	chain 'L' and (resseq 52:64)
70	X-RAY DIFFRACTION	70	chain 'L' and (resseq 65:91)
71	X-RAY DIFFRACTION	71	chain 'L' and (resseq 92:103)
72	X-RAY DIFFRACTION	72	chain 'L' and (resseq 104:112)
73	X-RAY DIFFRACTION	73	chain 'L' and (resseq 113:119)
74	X-RAY DIFFRACTION	74	chain 'L' and (resseq 120:125)