PDB-4cqk: Crystal structure of ligand-bound NaD1

Basic information

• Entry: Database: PDB / ID: 4cqk
• Title: Crystal structure of ligand-bound NaD1
• Components: FLOWER-SPECIFIC DEFENSIN
• Keywords: PLANT PROTEIN / INNATE IMMUNITY

Function / homology

Function:

vacuole / defense response to fungus / killing of cells of another organism / extracellular region

Domain/homology:

Defensin, plant / Gamma-thionins family signature. / Gamma-thionin family / Knottins / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like superfamily / Defensin A-like / 2-Layer Sandwich / Alpha Beta

Component:

Chem-PIO / Flower-specific defensin

• Biological species: NICOTIANA ALATA (Persian tobacco)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 Å
• Authors: Lay, F.T. / Mills, G.M. / Poon, I.K.H. / Baxter, A.A. / Hulett, M.D. / Kvansakul, M.
• Citation: Journal: Elife / Year: 2014; Title: Phosphoinositide-Mediated Oligomerization of a Defensin Induces Cell Lysis.; Authors: Poon, I.K.H. / Baxter, A.A. / Lay, F.T. / Mills, G.D. / Adda, C.G. / Payne, J.A. / Phan, T.K. / Ryan, G.F. / White, J.A. / Veneer, P.K. / Van Der Weerden, N.L. / Anderson, M.A. / Kvansakul, M. / Hulett, M.D.

History

Deposition	Feb 17, 2014	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 16, 2014	Provider: repository / Type: Initial release
Revision 1.1	Dec 20, 2023	Group: Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Assembly

Deposited unit

A: FLOWER-SPECIFIC DEFENSIN

B: FLOWER-SPECIFIC DEFENSIN

C: FLOWER-SPECIFIC DEFENSIN

D: FLOWER-SPECIFIC DEFENSIN

E: FLOWER-SPECIFIC DEFENSIN

F: FLOWER-SPECIFIC DEFENSIN

G: FLOWER-SPECIFIC DEFENSIN

H: FLOWER-SPECIFIC DEFENSIN

I: FLOWER-SPECIFIC DEFENSIN

J: FLOWER-SPECIFIC DEFENSIN

K: FLOWER-SPECIFIC DEFENSIN

L: FLOWER-SPECIFIC DEFENSIN

M: FLOWER-SPECIFIC DEFENSIN

N: FLOWER-SPECIFIC DEFENSIN

hetero molecules

Summary:

• 87.3 kDa, 14 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	87,261	52
Polymers	74,415	14
Non-polymers	12,846	38
Water	14,700	816

1

A: FLOWER-SPECIFIC DEFENSIN

C: FLOWER-SPECIFIC DEFENSIN

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	12,626	9
Polymers	10,631	2
Non-polymers	1,996	7
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3460 Å2
ΔGint	-35.1 kcal/mol
Surface area	6230 Å2
Method	PISA

2

I: FLOWER-SPECIFIC DEFENSIN

K: FLOWER-SPECIFIC DEFENSIN

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	12,316	6
Polymers	10,631	2
Non-polymers	1,685	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3210 Å2
ΔGint	-28.2 kcal/mol
Surface area	6350 Å2
Method	PISA

3

F: FLOWER-SPECIFIC DEFENSIN

H: FLOWER-SPECIFIC DEFENSIN

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	12,434	7
Polymers	10,631	2
Non-polymers	1,803	5
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3410 Å2
ΔGint	-31.5 kcal/mol
Surface area	6490 Å2
Method	PISA

4

L: FLOWER-SPECIFIC DEFENSIN

M: FLOWER-SPECIFIC DEFENSIN

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	12,508	8
Polymers	10,631	2
Non-polymers	1,877	6
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3220 Å2
ΔGint	-31.2 kcal/mol
Surface area	6440 Å2
Method	PISA

5

E: FLOWER-SPECIFIC DEFENSIN

N: FLOWER-SPECIFIC DEFENSIN

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	12,744	10
Polymers	10,631	2
Non-polymers	2,114	8
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3080 Å2
ΔGint	-30.1 kcal/mol
Surface area	6460 Å2
Method	PISA

6

D: FLOWER-SPECIFIC DEFENSIN

G: FLOWER-SPECIFIC DEFENSIN

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	12,412	7
Polymers	10,631	2
Non-polymers	1,781	5
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3270 Å2
ΔGint	-26.2 kcal/mol
Surface area	6200 Å2
Method	PISA

7

B: FLOWER-SPECIFIC DEFENSIN

J: FLOWER-SPECIFIC DEFENSIN

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	12,220	5
Polymers	10,631	2
Non-polymers	1,589	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3100 Å2
ΔGint	-15.3 kcal/mol
Surface area	6230 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	79.640, 132.040, 153.010
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C2221

Components on special symmetry positions

ID	Model	Components
1	1	M-1049- SO4
2	1	M-2028- HOH

Components

#1: Protein/peptide

A B C D E F G H I J K L M N
FLOWER-SPECIFIC DEFENSIN / NAD1

Details:

Mass: 5315.377 Da / Num. of mol.: 14 / Fragment: RESIDUES 26-72 / Source method: isolated from a natural source / Source: (natural) NICOTIANA ALATA (Persian tobacco) / Tissue: FLOWER / References: UniProt: Q8GTM0

#2: Chemical

A-1048 B-1048 C-1048 D-1048 E-1048 F-1048 G-1048 H-1048 I-1048 J-1048 K-1048 L-1048 M-1048 N-1048
ChemComp-PIO / [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate / dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diphosphate

Details:

Mass: 746.566 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₂₅H₄₉O₁₉P₃

#3: Chemical

A-1049 A-1050 C-1049 C-1050 D-1049 E-1049 E-1050 F-1049 G-1049 G-1050 H-1049 I-1049 J-1049 K-1049 L-1049 L-1050 M-1049 M-1050 N-1049 N-1050
ChemComp-SO4 / SULFATE ION

Details:

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

#4: Chemical

A-1051 E-1051 E-1052 F-1050
ChemComp-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL

Details:

Mass: 118.174 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM

#5: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 816 / 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: 2.71 ų/Da / Density % sol: 55 % / Description: NONE
• Crystal grow: pH: 7 ; Details: 0.2 M AMMONIUM SULFATE, 7 % PEG3350, 32 % MPD, 0.1 M IMIDAZOLE PH 7

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 8, 2011
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.95 Å / Relative weight: 1
• Reflection: Resolution: 1.6→40.37 Å / Num. obs: 105745 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 6.7 % / B_iso Wilson estimate: 14.97 Ų / R_merge(I) obs: 0.09 / Net I/σ(I): 11.6
• Reflection shell: Resolution: 1.6→1.69 Å / Redundancy: 5.4 % / R_merge(I) obs: 0.62 / Mean I/σ(I) obs: 2.2 / % possible all: 94.7

Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4AAZ

4aaz

Resolution: 1.6→40.362 Å / SU ML: 0.17 / σ(F): 0 / Phase error: 17.19 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.1835	5084	5 %
Rwork	0.1549	-	-
obs	0.1563	102135	96.24 %

• Solvent computation: Shrinkage radii: 0.53 Å / VDW probe radii: 0.7 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 46.314 Ų / k_sol: 0.414 e/ų

Displacement parameters

	Baniso -1	Baniso -2	Baniso -3
1-	0.3844 Å2	0 Å2	0 Å2
2-	-	1.9169 Å2	0 Å2
3-	-	-	-2.3012 Å2

Refinement step

Cycle: LAST / Resolution: 1.6→40.362 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5096	0	790	816	6702

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	6006
X-RAY DIFFRACTION	f_angle_d	1.651	8007
X-RAY DIFFRACTION	f_dihedral_angle_d	21.582	2559
X-RAY DIFFRACTION	f_chiral_restr	0.078	887
X-RAY DIFFRACTION	f_plane_restr	0.008	911

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
1.6-1.6182	0.2924	149	0.2533	2726	X-RAY DIFFRACTION	82
1.6182-1.6372	0.2749	128	0.2307	2813	X-RAY DIFFRACTION	84
1.6372-1.6572	0.2878	146	0.2273	2920	X-RAY DIFFRACTION	87
1.6572-1.6782	0.2421	149	0.205	3004	X-RAY DIFFRACTION	90
1.6782-1.7003	0.2194	164	0.1903	3097	X-RAY DIFFRACTION	93
1.7003-1.7235	0.2157	174	0.1869	3109	X-RAY DIFFRACTION	93
1.7235-1.7482	0.2103	164	0.1704	3117	X-RAY DIFFRACTION	94
1.7482-1.7743	0.1919	164	0.1654	3109	X-RAY DIFFRACTION	94
1.7743-1.802	0.1984	178	0.1626	3200	X-RAY DIFFRACTION	95
1.802-1.8315	0.2181	155	0.163	3185	X-RAY DIFFRACTION	96
1.8315-1.8631	0.1801	182	0.1617	3177	X-RAY DIFFRACTION	96
1.8631-1.897	0.1983	172	0.1661	3222	X-RAY DIFFRACTION	96
1.897-1.9335	0.2074	174	0.1623	3243	X-RAY DIFFRACTION	97
1.9335-1.9729	0.1882	156	0.159	3288	X-RAY DIFFRACTION	98
1.9729-2.0158	0.204	170	0.1579	3269	X-RAY DIFFRACTION	98
2.0158-2.0627	0.178	158	0.1478	3337	X-RAY DIFFRACTION	99
2.0627-2.1143	0.1653	169	0.1448	3294	X-RAY DIFFRACTION	99
2.1143-2.1715	0.1597	169	0.1438	3339	X-RAY DIFFRACTION	99
2.1715-2.2354	0.1707	176	0.1445	3337	X-RAY DIFFRACTION	99
2.2354-2.3075	0.1639	190	0.1392	3308	X-RAY DIFFRACTION	99
2.3075-2.39	0.1869	170	0.1335	3350	X-RAY DIFFRACTION	99
2.39-2.4857	0.1692	177	0.1401	3365	X-RAY DIFFRACTION	100
2.4857-2.5988	0.1708	207	0.1418	3306	X-RAY DIFFRACTION	100
2.5988-2.7357	0.2046	193	0.1542	3360	X-RAY DIFFRACTION	100
2.7357-2.9071	0.1939	165	0.1451	3358	X-RAY DIFFRACTION	100
2.9071-3.1315	0.1988	174	0.1564	3393	X-RAY DIFFRACTION	100
3.1315-3.4465	0.1732	163	0.1497	3400	X-RAY DIFFRACTION	100
3.4465-3.9448	0.1415	168	0.1372	3435	X-RAY DIFFRACTION	100
3.9448-4.9686	0.1523	185	0.1334	3439	X-RAY DIFFRACTION	100
4.9686-40.3746	0.2006	195	0.1867	3551	X-RAY DIFFRACTION	99

Refinement TLS params.

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

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.1541	0.0637	0.005	0.2781	0.0238	0.1957	0.1442	-0.021	0.0221	0.0454	-0.024	0.0022	-0.0046	0.0824	-0.0145	0.125	-0.0031	0.0135	0.1126	-0.0213	0.1127	-41.9891	-9.8605	26.3583
2	0.3164	0.0278	-0.193	0.4874	-0.084	0.1421	-0.0036	0.0695	0.0632	0.1349	-0.012	0.0189	-0.0644	-0.0419	0.0105	0.1222	0.0079	0.0019	0.091	-0.0023	0.0994	-48.4735	-0.1519	30.5437
3	0.0476	-0.017	-0.0349	0.6123	-0.1448	0.0681	-0.0867	-0.0658	0.0566	0.0628	-0.0063	-0.0841	-0.1229	-0.0025	0.0431	0.1501	0.0008	-0.0006	0.0899	0.0128	0.1024	-44.2426	-9.2632	36.5026
4	0.1134	0.0314	0.1817	0.064	0.0577	0.2508	-0.0055	0.1083	0.0582	0.0807	-0.0364	-0.0475	0.0885	0.1836	0.0055	0.1251	0.0115	-0.0168	0.1027	0.0032	0.0778	-43.0114	-4.6749	25.4425
5	0.8094	-0.2382	-0.2578	0.2144	0.1489	0.1531	-0.1098	0.1396	-0.1132	0.1007	-0.0164	0.0156	0.1455	-0.0447	0.0179	0.1322	0.0096	0.0015	0.1383	-0.033	0.1158	-46.1543	-26.6371	10.3888
6	0.37	-0.1778	0.1324	0.1745	0.0581	0.2524	-0.0079	0.0328	-0.1484	0.0414	0.0722	0.0598	0.1386	0.1673	-0.0484	0.121	0.019	-0.0033	0.0829	-0.017	0.1207	-45.6879	-32.6566	3.7839
7	0.1219	-0.1071	-0.0069	0.9548	-0.1801	0.1413	-0.1572	-0.1456	0.008	-0.0192	0.0153	0.0867	0.0195	0.0758	0.0675	0.1624	0.0296	0.0058	0.1005	0.0047	0.1311	-47.5081	-34.2522	13.8408
8	0.094	0.0757	0.0799	0.1154	0.0509	0.0526	0.0053	-0.0723	0.0732	0.0864	-0.0604	0.1168	0.0482	-0.013	-0.0111	0.151	0.0068	0.0029	0.0932	-0.0229	0.1291	-49.1278	-25.1737	7.0708
9	0.3705	-0.0293	0.1768	0.3664	0.1124	0.2964	-0.0798	-0.033	-0.0861	0.2077	-0.0795	-0.0054	-0.0865	-0.0952	0.022	0.1555	0.0049	0.0247	0.113	-0.0413	0.1328	-42.6877	-15.5161	24.007
10	0.4562	0.1468	0.2341	0.4791	0.1886	0.2095	0.0347	0.1149	-0.0337	0.07	0.021	-0.0713	0.1172	0.0794	-0.0312	0.1218	0.0255	0	0.132	-0.0093	0.1122	-31.6631	-18.9429	12.4432
11	0.0552	-0.1019	0.0717	0.2994	-0.2293	0.1867	0.0001	-0	-0.0889	0.0876	0.0267	-0.1195	0.1184	0.0107	-0.0236	0.1711	0.0482	-0.0209	0.1722	0.0189	0.1484	-28.97	-22.0402	21.8986
12	0.2892	0.0529	0.0301	0.3257	0.0485	0.024	-0.0501	0.0172	0.0155	0.1027	0.0517	0.0535	0.0329	-0.0046	-0.0062	0.1322	0.0259	0.0053	0.1119	0.0002	0.1153	-37.5688	-16.2527	15.8806
13	0.6542	0.2887	-0.1674	0.7776	0.0069	0.5334	0.1051	-0.0266	0.0326	-0.0398	-0.0887	-0.1906	-0.2136	0.0491	-0.0409	0.1985	-0.036	0.0054	0.1842	-0.0166	0.1966	-26.6145	8.1985	21.7803
14	0.1074	-0.0121	-0.0124	0.3009	-0.2082	0.2046	-0.1304	0.0395	0.0682	-0.0063	0.1076	-0.0629	-0.081	-0.0273	0.0202	0.1319	-0.0099	-0.024	0.0885	0.0158	0.1018	-41.3495	12.114	28.8669
15	0.0605	0.1307	0.0328	0.4142	0.0826	0.1062	-0.0869	-0.0492	0.1169	0.1737	-0.1016	-0.0939	-0.1895	-0.0306	0.0341	0.1833	-0.0116	-0.0633	0.0976	0.0105	0.1094	-34.6236	13.6159	33.7931
16	0.2542	0.1225	0.0987	0.1649	0.1177	0.4185	-0.082	0.1093	-0.0321	-0.0277	0.0835	-0.0819	-0.0399	0.093	0.0175	0.1262	-0.0212	-0.0336	0.1029	0.0074	0.0997	-34.9655	10.7339	24.9613
17	0.2184	-0.0814	-0.0982	0.4238	0.1171	0.0604	0.0556	0.0274	0.1036	-0.1096	-0.0668	-0.1781	-0.0357	0.0169	-0.0459	0.242	-0.2175	0.0672	0.2193	0.1441	0.2952	-24.8172	25.5952	12.901
18	0.6241	-0.1573	0.0747	0.237	0.1632	0.1647	-0.0485	0.0478	0.2667	0.1513	-0.1237	-0.1927	-0.2382	0.004	0.0305	0.2565	-0.037	-0.0395	0.1044	0.0147	0.1659	-39.0597	26.5321	22.6755
19	0.3263	-0.0998	-0.3901	0.0874	-0.0379	0.9092	0.0444	0.0561	0.2324	0.2217	-0.0432	-0.022	-0.2867	-0.0813	-0.0406	0.3514	-0.0747	-0.0465	0.1434	0.0346	0.2729	-35.1024	33.4666	23.1254
20	0.6563	0.0342	-0.1812	0.6129	0.196	0.1218	0.0336	0.1175	0.0503	0.0209	-0.177	-0.3916	-0.3837	0.1264	-0.0279	0.2365	-0.1467	-0.0941	0.1054	0.0815	0.2363	-33.2086	27.0316	18.3489
21	0.1236	-0.0428	-0.17	0.4933	0.1412	0.5217	0.2103	0.1914	-0.0233	-0.1225	-0.1588	0.0792	-0.0172	-0.1651	-0.0154	0.1365	0.0255	-0.0196	0.1594	-0.0334	0.1605	-61.4974	-30.551	-0.9135
22	0.1356	-0.0952	-0.0394	0.122	0.003	0.409	-0.0456	0.195	-0.0911	-0.1844	0.0896	-0.1072	0.1977	0.0112	-0.01	0.1554	-0.0088	0.0152	0.1285	-0.0412	0.1627	-55.1289	-34.6603	-9.6103
23	0.2185	-0.0908	0.0666	0.2071	0.0111	0.1903	-0.0918	0.0536	0.0322	0.0506	0.1083	-0.0737	0.0306	-0.0211	0.0104	0.1269	-0.008	-0.0031	0.1477	-0.0225	0.1316	-57.9082	-28.3711	-6.9057
24	0.2425	0.0242	-0.0925	0.1628	-0.1411	0.1595	0.0608	-0.1198	-0.0379	0.1345	-0.1817	0.0659	0.1976	-0.2098	0.0127	0.1225	-0.0431	-0	0.148	-0.0481	0.1761	-64.1152	-31.9068	-2.8116
25	0.6565	-0.2098	-0.1973	0.6031	-0.0573	1.0772	-0.2314	0.0637	-0.1663	0.0891	-0.0335	-0.0093	-0.0058	0.0064	0.0809	0.1675	-0.0193	0.0113	0.1631	-0.0005	0.1567	-31.5947	0.7361	25.7027
26	0.1073	0.0142	0.1918	0.1897	0.1587	0.4584	-0.025	0.1292	0.0212	-0.0427	0.1103	-0.1126	0.0146	0.2807	-0.0319	0.1278	-0.0076	0.0113	0.172	0.0081	0.1574	-23.3441	-3.2113	11.995
27	0.0186	-0.0128	0.0195	0.1165	-0.0902	0.1779	0.0123	0.0668	-0.0431	0.0092	0.0411	-0.0433	0.0106	0.1423	-0.0364	0.1096	0.0096	-0.0164	0.1782	0.0109	0.1531	-24.7319	-2.9522	16.8352
28	0.7732	-0.2648	0.1932	0.7688	-0.5021	0.4574	-0.1675	-0.0017	0.035	0.1261	0.0047	-0.0961	-0.1909	-0.0526	0.0861	0.1481	-0.0026	-0.0184	0.1563	0.021	0.145	-27.5677	-0.3379	18.6481
29	0.4378	-0.2357	-0.0093	0.2872	-0.0609	0.0828	-0.0606	-0.1095	0.0344	-0.0665	0.1113	-0.0409	0.0935	0.0978	-0.0193	0.1699	0.0165	-0.0146	0.147	-0.0357	0.1644	-64.9276	-26.7073	4.2812
30	0.2718	0.0375	0.174	0.1493	0.0125	0.2073	0.0122	-0.0528	0.1693	0.058	-0.1382	0.1344	-0.0267	-0.0817	0.0458	0.1396	-0.0169	0.0125	0.1321	-0.0249	0.1817	-71.9352	-17.2581	11.2124
31	0.1442	0.0498	0.0535	0.1045	-0.0428	0.0691	0.0352	0.0373	0.0077	0.0786	-0.0128	0.0333	0.0113	-0.0707	0.0136	0.1362	-0.0316	0.0043	0.1039	-0.0097	0.1392	-67.8353	-20.3083	7.8112
32	0.0442	0.0103	0.0032	0.0142	-0.0263	0.1181	-0.016	0.1297	-0.2403	-0.1548	0.1186	-0.0308	0.4835	0.0215	-0.0591	0.2307	0.0022	0.0071	0.1113	-0.0058	0.1887	-65.857	-30.4529	7.4918
33	0.1739	-0.193	-0.0201	0.2861	0.0123	0.0001	0.1415	0.0695	0.0743	-0.1683	-0.0585	0.0662	-0.0713	-0.0337	-0.0293	0.1774	0.0096	0.0193	0.2205	0.013	0.1509	-70.0267	-25.1715	-17.6537
34	0.5905	0.0271	0.0477	0.3477	-0.3099	0.3069	-0.1396	0.5134	-0.0177	-0.2519	0.0056	-0.0665	0.1232	0.127	0.0691	0.1805	-0.0195	0.0284	0.2746	-0.0103	0.1397	-61.8062	-30.0791	-25.5197
35	0.1664	-0.0416	0.073	0.01	-0.0164	0.1055	-0.0933	0.2196	-0.0027	0.0033	0.0495	-0.0047	0.2063	0.0501	0.0222	0.1359	-0.0354	0.0109	0.2521	0.0319	0.1346	-64.0503	-23.9307	-22.2338
36	1.7193	0.2984	-0.0079	0.076	0.0359	0.2722	0.1372	0.0394	0.1091	0.0404	-0.0858	0.158	0.2061	-0.3599	0.0004	0.1503	-0.0326	0.0068	0.268	-0.0088	0.1656	-69.4965	-25.528	-19.9476
37	0.2223	-0.0497	-0.0633	0.0918	-0.033	0.1695	0.0243	-0.1896	0.1157	0.038	0.0518	-0.0262	0.1302	0.0521	0.0014	0.1248	-0.0049	0.0102	0.1118	-0.0447	0.1343	-57.0325	-20.0226	19.1874
38	0.242	0.2526	0.0919	0.3802	0.1025	0.0638	0.0305	-0.1082	0.0735	0.1582	-0.0758	0.1347	0.0526	-0.0762	0.0118	0.1401	-0.0166	0.024	0.1257	-0.0132	0.1259	-59.2753	-13.531	25.3254
39	0.1699	0.0219	0.1227	0.2609	-0.0599	0.104	-0.0119	-0.0448	0.0432	0.0849	0.0206	0.0579	0.0531	-0.1007	0.0109	0.1137	-0.0087	0.0041	0.0852	-0.0039	0.1054	-55.452	-14.4924	19.1356
40	0.6781	-0.0599	0.1423	0.4672	-0.0012	0.5691	0.1042	-0.093	-0.0286	-0.0786	-0.061	-0.0237	0.419	0.1129	-0.0418	0.1738	0.0258	0.0035	0.1139	0.0194	0.1174	-52.9665	-21.9196	21.3173
41	0.8364	-0.155	-0.1933	0.5116	0.1897	0.7174	-0.2276	0.0222	0.1249	0.0015	0.1943	-0.0054	0.0608	0.1621	0.0144	0.1573	-0.0181	0.0068	0.1832	0.0069	0.1736	-74.9009	-20.9093	-12.6599
42	0.3075	-0.2373	0.0702	0.2869	-0.2567	0.9577	-0.0493	-0.0064	0.1343	0.0452	0.0091	0.1312	-0.1218	-0.141	0.0262	0.1137	-0.0168	-0.003	0.1292	0.0039	0.2209	-79.7854	-14.9216	-4.2557
43	0.2382	0.2382	0.0933	0.3873	0.1194	0.1672	-0.035	0.1206	0.1912	-0.0312	0.0302	0.2909	0.0473	-0.0373	0.0171	0.1178	-0.0282	-0.0152	0.1218	0.0179	0.1695	-73.562	-16.5104	-7.7794
44	0.0867	-0.0074	-0.087	0.0226	0.0106	0.0976	-0.1062	0.2763	-0.1651	-0.1885	0.0936	-0.122	0.1419	-0.0202	0.0258	0.2066	-0.0286	0.0286	0.1436	-0.0164	0.2106	-75.2635	-28.4555	-11.1613
45	0.1826	0.0057	0.0017	0.0052	-0.008	0.014	-0.1144	0.1302	0.0676	0.0586	0.0885	0.0434	-0.019	0.1973	0.0307	0.2758	-0.0154	-0.0217	0.3028	0.0685	0.2025	-74.0272	-12.0111	-28.2418
46	0.1155	-0.0289	0.0716	0.0418	0.1147	0.6131	-0.0168	0.1464	0.2529	-0.0328	-0.093	-0.0077	-0.3599	0.0402	0.0485	0.2689	-0.0375	-0.031	0.2275	0.0967	0.2619	-78.7765	-2.4972	-18.5642
47	0.0925	-0.1391	-0.0471	0.2895	0.1967	0.27	0.0551	0.1041	0.1123	-0.0654	-0.0866	0.1455	-0.2283	-0.141	-0.0107	0.1805	-0.0518	-0.0546	0.2346	0.071	0.2094	-78.3486	-7.9304	-21.8749
48	0.623	0.094	-0.1177	0.2907	0.0646	0.2813	-0.1082	0.3699	0.0432	-0.1912	0.0163	0.0028	-0.0626	0.0571	0.0423	0.1955	-0.0526	-0.0353	0.283	0.0277	0.2144	-76.039	-10.9984	-26.4578
49	0.1641	0.0361	0.012	0.0141	0.0053	-0.001	-0.1091	0.1853	0.1994	-0.0164	0.0773	0.0205	-0.2664	0.3031	0.0112	0.2681	-0.0187	-0.0139	0.4292	0.0642	0.2021	-68.8808	-15.8985	-34.0264
50	0.1051	-0.0152	0.0553	0.2042	0.0458	0.2331	-0.0697	0.0853	0.0139	-0.2806	-0.0744	-0.1266	-0.2548	0.2918	-0.1463	0.267	-0.0424	0.0495	0.7072	0.1264	-0.0539	-60.8211	-18.4653	-40.7637
51	0.0147	0.0185	0.0228	0.1101	0.0658	0.0528	-0.0154	0.0151	-0.0266	-0.1457	0.0282	0.0588	-0.0069	0.0157	0.0739	0.2533	-0.0166	-0.0549	0.6593	0.1999	0.0984	-68.0437	-16.0071	-39.3423
52	0.2223	0.0452	0.0558	0.5382	0.2193	0.1033	-0.0379	0.2459	0.1041	-0.3654	-0.1324	0.0007	-0.2269	-0.256	-0.1094	0.2205	-0.0591	-0.0019	0.6061	0.1661	0.0695	-64.1589	-13.0667	-33.1479
53	0.6135	0.2045	-0.1643	0.5194	-0.1641	0.3371	-0.2002	0.1202	-0.0427	0.1342	-0.2125	-0.1716	-0.103	0.1992	0.0789	0.2094	-0.0781	-0.013	0.2496	0.1039	0.285	-22.974	18.9386	11.6834
54	0.0338	-0.0089	0.0535	0.115	-0.0733	0.1214	0.0082	0.2414	0.1744	-0.1126	-0.1442	-0.3491	-0.0547	0.2355	0.015	0.1202	-0.0345	-0.0185	0.3126	0.1045	0.2475	-18.4343	11.1994	7.1593
55	0.1592	-0.1767	-0.0415	0.1939	0.0299	0.0206	0.0534	0.0376	0.1185	0.0135	-0.0687	-0.2387	-0.0981	0.2637	-0.0021	0.0915	-0.0575	-0.0213	0.2654	0.066	0.1749	-24.711	13.1802	9.6162
56	0.3217	-0.0641	0.2262	0.0454	-0.0525	0.1673	-0.2395	-0.0955	0.3067	0.1681	-0.1485	-0.1493	-0.1576	-0.0368	0.0769	0.1774	-0.0574	-0.0748	0.2941	0.034	0.21	-23.3246	17.7371	13.6716

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 1:9)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 10:24)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 25:28)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 29:47)
5	X-RAY DIFFRACTION	5	(CHAIN B AND RESID 1:13)
6	X-RAY DIFFRACTION	6	(CHAIN B AND RESID 14:26)
7	X-RAY DIFFRACTION	7	(CHAIN B AND RESID 27:30)
8	X-RAY DIFFRACTION	8	(CHAIN B AND RESID 31:47)
9	X-RAY DIFFRACTION	9	(CHAIN C AND RESID 1:4)
10	X-RAY DIFFRACTION	10	(CHAIN C AND RESID 5:24)
11	X-RAY DIFFRACTION	11	(CHAIN C AND RESID 25:28)
12	X-RAY DIFFRACTION	12	(CHAIN C AND RESID 29:47)
13	X-RAY DIFFRACTION	13	(CHAIN D AND RESID 1:4)
14	X-RAY DIFFRACTION	14	(CHAIN D AND RESID 5:20)
15	X-RAY DIFFRACTION	15	(CHAIN D AND RESID 21:27)
16	X-RAY DIFFRACTION	16	(CHAIN D AND RESID 28:47)
17	X-RAY DIFFRACTION	17	(CHAIN E AND RESID 1:4)
18	X-RAY DIFFRACTION	18	(CHAIN E AND RESID 5:17)
19	X-RAY DIFFRACTION	19	(CHAIN E AND RESID 18:25)
20	X-RAY DIFFRACTION	20	(CHAIN E AND RESID 26:47)
21	X-RAY DIFFRACTION	21	(CHAIN F AND RESID 1:9)
22	X-RAY DIFFRACTION	22	(CHAIN F AND RESID 10:27)
23	X-RAY DIFFRACTION	23	(CHAIN F AND RESID 28:40)
24	X-RAY DIFFRACTION	24	(CHAIN F AND RESID 41:47)
25	X-RAY DIFFRACTION	25	(CHAIN G AND RESID 1:4)
26	X-RAY DIFFRACTION	26	(CHAIN G AND RESID 5:21)
27	X-RAY DIFFRACTION	27	(CHAIN G AND RESID 22:38)
28	X-RAY DIFFRACTION	28	(CHAIN G AND RESID 39:47)
29	X-RAY DIFFRACTION	29	(CHAIN H AND RESID 1:7)
30	X-RAY DIFFRACTION	30	(CHAIN H AND RESID 8:24)
31	X-RAY DIFFRACTION	31	(CHAIN H AND RESID 25:42)
32	X-RAY DIFFRACTION	32	(CHAIN H AND RESID 43:47)
33	X-RAY DIFFRACTION	33	(CHAIN I AND RESID 1:8)
34	X-RAY DIFFRACTION	34	(CHAIN I AND RESID 9:27)
35	X-RAY DIFFRACTION	35	(CHAIN I AND RESID 28:39)
36	X-RAY DIFFRACTION	36	(CHAIN I AND RESID 40:47)
37	X-RAY DIFFRACTION	37	(CHAIN J AND RESID 1:11)
38	X-RAY DIFFRACTION	38	(CHAIN J AND RESID 12:27)
39	X-RAY DIFFRACTION	39	(CHAIN J AND RESID 28:40)
40	X-RAY DIFFRACTION	40	(CHAIN J AND RESID 41:47)
41	X-RAY DIFFRACTION	41	(CHAIN K AND RESID 1:9)
42	X-RAY DIFFRACTION	42	(CHAIN K AND RESID 10:27)
43	X-RAY DIFFRACTION	43	(CHAIN K AND RESID 28:43)
44	X-RAY DIFFRACTION	44	(CHAIN K AND RESID 44:47)
45	X-RAY DIFFRACTION	45	(CHAIN L AND RESID 1:7)
46	X-RAY DIFFRACTION	46	(CHAIN L AND RESID 8:20)
47	X-RAY DIFFRACTION	47	(CHAIN L AND RESID 21:39)
48	X-RAY DIFFRACTION	48	(CHAIN L AND RESID 40:47)
49	X-RAY DIFFRACTION	49	(CHAIN M AND RESID 1:10)
50	X-RAY DIFFRACTION	50	(CHAIN M AND RESID 11:26)
51	X-RAY DIFFRACTION	51	(CHAIN M AND RESID 27:34)
52	X-RAY DIFFRACTION	52	(CHAIN M AND RESID 35:47)
53	X-RAY DIFFRACTION	53	(CHAIN N AND RESID 1:10)
54	X-RAY DIFFRACTION	54	(CHAIN N AND RESID 11:27)
55	X-RAY DIFFRACTION	55	(CHAIN N AND RESID 28:39)
56	X-RAY DIFFRACTION	56	(CHAIN N AND RESID 40:47)