PDB-3kdr: The Crystal Structure of a HK97 Family Phage Portal Protein from ...

ID or keywords:

Entry

Database: PDB / ID: 3kdr

Title

The Crystal Structure of a HK97 Family Phage Portal Protein from Corynebacterium diphtheriae to 2.9A

Components

HK97 Family Phage Portal Protein

Keywords

structural genomics / unknown function /

Phage /

HK97 family / Portal /

Corynebacterium / diphtheriae / PSI / MCSG /

Protein Structure Initiative / Midwest Center for Structural Genomics

Function / homology

Function and homology information

Substrate Binding Domain Of Dnak; Chain:A; Domain 2 - #210 /

Arylsulfatase, C-terminal domain - #70 /

Cytidine Deaminase; domain 2 - #120 / Bacteriophage/Gene transfer agent portal protein / Phage portal protein /

Arylsulfatase, C-terminal domain /

Cytidine Deaminase; domain 2 / Substrate Binding Domain Of Dnak; Chain:A; Domain 2 / Up-down Bundle / 2-Layer Sandwich ...
Similarity search - Domain/homology

Biological species

Corynebacterium diphtheriae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.9 Å

Authors

Nocek, B. / Stein, A.J. / Mulligan, R. / Duggan, E. / Abdullah, J. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: The Crystal Structure of a HK97 Family Phage Portal Protein from Corynebacterium diphtheriae to 2.9A
Authors: Nocek, B. / Stein, A.J. / Mulligan, R. / Duggan, E. / Abdullah, J. / Joachimiak, A.

History

Deposition	Oct 23, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 29, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Nov 1, 2017	Group: Refinement description / Category: software

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3kdr.cif.gz	169.9 KB	Display	PDBx/mmCIF format
PDB format	pdb3kdr.ent.gz	148 KB	Display	PDB format
PDBx/mmJSON format	3kdr.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/kd/3kdr ftp://data.pdbj.org/pub/pdb/validation_reports/kd/3kdr	HTTPS FTP

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Related structure data

Similar structure data	4888 4891 0241 6ric-d 1twc-d 1i3q-d Search similar-shape structures by Omokage search (details) 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 - HomologyF&H Search
Other databases	TargetDB: APC86570.1

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: HK97 Family Phage Portal Protein

B: HK97 Family Phage Portal Protein

C: HK97 Family Phage Portal Protein

hetero molecules

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

1

A: HK97 Family Phage Portal Protein

B: HK97 Family Phage Portal Protein

C: HK97 Family Phage Portal Protein

hetero molecules

A: HK97 Family Phage Portal Protein

B: HK97 Family Phage Portal Protein

C: HK97 Family Phage Portal Protein

hetero molecules

A: HK97 Family Phage Portal Protein

B: HK97 Family Phage Portal Protein

C: HK97 Family Phage Portal Protein

hetero molecules

A: HK97 Family Phage Portal Protein

B: HK97 Family Phage Portal Protein

C: HK97 Family Phage Portal Protein

hetero molecules

defined by author&software
401 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: HK97 Family Phage Portal Protein

B: HK97 Family Phage Portal Protein

C: HK97 Family Phage Portal Protein

hetero molecules

x 24

defined by software
2.41 MDa, 72 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_555	-x,-y,z	1
crystal symmetry operation	3_556	-x,y,-z+1	1
crystal symmetry operation	4_556	x,-y,-z+1	1
crystal symmetry operation	13_556	y,x,-z+1	1
crystal symmetry operation	14_556	-y,-x,-z+1	1
crystal symmetry operation	15_555	y,-x,z	1
crystal symmetry operation	16_555	-y,x,z	1
crystal symmetry operation	33_545	y,z-1/2,x+1/2	1
crystal symmetry operation	34_545	-y,z-1/2,-x+1/2	1
crystal symmetry operation	35_555	y,-z+1/2,-x+1/2	1
crystal symmetry operation	36_555	-y,-z+1/2,x+1/2	1
crystal symmetry operation	41_545	x,z-1/2,-y+1/2	1
crystal symmetry operation	42_545	-x,z-1/2,y+1/2	1
crystal symmetry operation	43_555	-x,-z+1/2,-y+1/2	1
crystal symmetry operation	44_555	x,-z+1/2,y+1/2	1
crystal symmetry operation	53_455	z-1/2,x,y+1/2	1
crystal symmetry operation	54_455	z-1/2,-x,-y+1/2	1
crystal symmetry operation	55_555	-z+1/2,-x,y+1/2	1
crystal symmetry operation	56_555	-z+1/2,x,-y+1/2	1
crystal symmetry operation	69_455	z-1/2,y,-x+1/2	1
crystal symmetry operation	70_455	z-1/2,-y,x+1/2	1
crystal symmetry operation	71_555	-z+1/2,y,x+1/2	1
crystal symmetry operation	72_555	-z+1/2,-y,-x+1/2	1

3

A: HK97 Family Phage Portal Protein

B: HK97 Family Phage Portal Protein

C: HK97 Family Phage Portal Protein

hetero molecules

x 24

defined by software
2.41 MDa, 72 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_555	-x,-y,z	1
crystal symmetry operation	3_555	-x,y,-z	1
crystal symmetry operation	4_555	x,-y,-z	1
crystal symmetry operation	5_555	z,x,y	1
crystal symmetry operation	6_555	z,-x,-y	1
crystal symmetry operation	7_555	-z,-x,y	1
crystal symmetry operation	8_555	-z,x,-y	1
crystal symmetry operation	9_555	y,z,x	1
crystal symmetry operation	10_555	-y,z,-x	1
crystal symmetry operation	11_555	y,-z,-x	1
crystal symmetry operation	12_555	-y,-z,x	1
crystal symmetry operation	13_555	y,x,-z	1
crystal symmetry operation	14_555	-y,-x,-z	1
crystal symmetry operation	15_555	y,-x,z	1
crystal symmetry operation	16_555	-y,x,z	1
crystal symmetry operation	17_555	x,z,-y	1
crystal symmetry operation	18_555	-x,z,y	1
crystal symmetry operation	19_555	-x,-z,-y	1
crystal symmetry operation	20_555	x,-z,y	1
crystal symmetry operation	21_555	z,y,-x	1
crystal symmetry operation	22_555	z,-y,x	1
crystal symmetry operation	23_555	-z,y,x	1
crystal symmetry operation	24_555	-z,-y,-x	1

Unit cell

Length a, b, c (Å)	340.068, 340.068, 340.068
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	209
Space group name H-M	F432

Details

The biological unit is a dodecamer. This is 1/4 of the biological unit. Authors state that it is highly unlikely that 72-mer would exist in nature, taking in account the function of this protein.

#1: Protein	HK97 Family Phage Portal Protein Mass: 33268.258 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Corynebacterium diphtheriae (bacteria) / Strain: NCTC13129 / Gene: DIP1825 / Plasmid: pMCSG7 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q6NFR1
#2: Chemical	ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: PO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO₄
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 4.16 Å³/Da / Density % sol: 70.4 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 10.5 Details: 1.2M Sodium phosphate dibasic/0.8M Potassium phosphate monobasic, CAPS pH 10.5, 0.2M Lithium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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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 30, 2008

Radiation

Monochromator: Double crystal / Protocol: SINGLE WAVELENGTH / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9794 Å / Relative weight: 1

Reflection

Resolution: 2.9→40 Å / Num. obs: 37241 / % possible obs: 98.5 % / Redundancy: 9 % / R_merge(I) obs: 0.149 / Net I/σ(I): 5.6

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Diffraction-ID	% possible all
2.9-2.95	8.2	0.742	1	99.7
2.95-3	8.3	0.63	1	99.7
3-3.06	8.3	0.593	1	99.7
3.06-3.12	8.4	0.525	1	99.5
3.12-3.19	8.5	0.436	1	99.6
3.19-3.27	8.6	0.379	1	99.5
3.27-3.35	8.8	0.319	1	99.2
3.35-3.44	8.8	0.266	1	99.2
3.44-3.54	8.9	0.224	1	99.4
3.54-3.65	9	0.197	1	99
3.65-3.78	9	0.173	1	98.8
3.78-3.94	9.2	0.149	1	99
3.94-4.11	9.3	0.119	1	98.6
4.11-4.33	9.6	0.098	1	98.5
4.33-4.6	9.7	0.097	1	98.1
4.6-4.96	9.7	0.109	1	98.1
4.96-5.45	9.7	0.117	1	97.7
5.45-6.24	9.5	0.127	1	97.1
6.24-7.85	9.4	0.098	1	96.1
7.85-40	9.2	0.059	1	94.2

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
REFMAC	refmac_5.5.0102	refinement
PDB_EXTRACT	3.004	data extraction
SBC-Collect		data collection
HKL-3000		data reduction
HKL-3000		data scaling
SHELX		phasing
DM		phasing
BUCCANEER		phasing
Coot		model building

Refinement

Resolution: 2.9→36.25 Å / Cor.coef. F_o:F_c: 0.929 / Cor.coef. F_o:F_c free: 0.895 / SU B: 25.702 / SU ML: 0.223 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.463 / ESU R Free: 0.307 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24503	1854	5 %	RANDOM
R_work	0.19763	-	-	-
obs	0.19993	35341	98.46 %	-

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: 12.901 Å²

Refinement step

Cycle: LAST / Resolution: 2.9→36.25 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6278	0	32	1	6311

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.022	6416
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	4072
X-RAY DIFFRACTION	r_angle_refined_deg	1.776	1.96	8781
X-RAY DIFFRACTION	r_angle_other_deg	1.029	3	9967
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.569	5	848
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.988	23.916	263
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.863	15	933
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	24.474	15	50
X-RAY DIFFRACTION	r_chiral_restr	0.097	0.2	1066
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.021	7268
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1220
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	0.698	1.5	4272
X-RAY DIFFRACTION	r_mcbond_other	0.125	1.5	1703
X-RAY DIFFRACTION	r_mcangle_it	1.352	2	6848
X-RAY DIFFRACTION	r_scbond_it	2.5	3	2144
X-RAY DIFFRACTION	r_scangle_it	3.888	4.5	1933
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.9→2.975 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.292	134	-
R_work	0.248	2592	-
obs	-	-	99.67 %

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	1.7441	0.0683	-0.4364	0.7954	0.3617	1.1315	-0.0539	0.1887	0.1487	-0.1429	0.0561	-0.1062	0.0099	0.0168	-0.0022	0.1186	-0.0085	-0.0088	0.1421	0.0503	0.1149	42.0811	13.3143	77.1512
2	14.621	3.6566	-0.0039	1.0017	-0.8606	8.5708	-0.0581	0.3284	-0.1286	-0.0083	0.0978	-0.0152	-0.1803	0.0238	-0.0397	0.1983	-0.029	0.0075	0.2187	-0.0044	0.1967	48.5744	11.7928	74.0502
3	1.1344	0.2062	-1.5268	3.0295	-0.3744	3.1744	-0.0314	0.0012	0.1752	-0.2477	0.1124	-0.1791	-0.0014	0.2676	-0.081	0.1178	-0.0398	0.0237	0.1708	0.0322	0.1702	45.9544	20.9333	79.0736
4	5.6951	0.4372	-3.2207	0.1639	0.0548	10.838	-0.0045	-0.1015	0.4459	-0.0983	0.0527	-0.1785	-0.7022	0.347	-0.0483	0.2734	-0.1118	0.0571	0.2515	-0.0181	0.4666	53.6913	24.7946	77.5555
5	6.1011	-1.1442	1.0619	23.934	-2.0046	22.3854	-0.1753	-0.584	0.7566	1.6252	-0.502	-1.0556	-1.6026	0.4351	0.6773	0.2992	-0.104	0.0698	0.4112	-0.061	0.5259	57.4534	30.9096	82.8056
6	22.078	5.4311	-2.4551	4.4186	0.5076	3.2035	-0.1689	0.4615	0.8776	-0.6128	0.293	-0.2725	-0.3348	0.2287	-0.124	0.3045	-0.0247	0.0008	0.2661	0.0783	0.284	47.3213	27.7168	76.8849
7	4.0792	0.113	-0.306	6.4913	-6.1505	8.6211	0.0862	-0.2413	0.0984	0.3807	0.2389	-0.0627	0.1136	-0.2618	-0.3251	0.1527	0.0297	-0.0192	0.1667	0.013	0.1586	32.6606	19.0209	94.5037
8	0.0067	0.1035	-0.0758	2.2384	-1.6682	1.2492	0.0008	-0.0153	-0.0027	0.0373	-0.0911	-0.0873	-0.065	0.1114	0.0903	0.3162	-0.0931	0.0073	0.3335	0.0381	0.1814	25.532	4.2228	112.4124
9	11.0919	4.3883	7.6746	7.1556	4.847	12.6441	0.1039	-1.395	-0.2918	1.0284	-0.2374	-0.2452	0.6632	-0.6436	0.1335	0.4354	0.0395	-0.1209	0.4546	-0.0097	0.3612	26.2527	5.7712	138.3028
10	2.0473	-0.7156	-0.2118	7.8582	1.9645	4.0997	0.1127	-0.0473	0.0865	-0.052	-0.031	-0.5682	0.2176	0.5004	-0.0817	0.2889	0.0155	-0.1238	0.4131	-0.0567	0.4999	31.4595	-1.653	127.381
11	4.3748	-0.7419	-0.0163	7.8349	7.318	8.3683	0.2843	0.2687	-0.5515	-0.022	-0.0522	-0.0296	0.5506	-0.2787	-0.2322	0.28	-0.1018	-0.0365	0.1739	0.0607	0.189	20.339	3.4916	125.6347
12	8.6562	-4.0469	2.6964	8.2134	4.1668	5.5177	-0.1191	0.0304	-0.3003	0.0357	-0.3242	0.6009	-0.1677	-0.3539	0.4433	0.3163	0.0397	-0.076	0.2629	-0.0026	0.3239	18.0619	6.8778	103.5499
13	1.3175	-2.6289	1.0508	5.6886	-1.3898	1.9707	-0.0668	0.0189	-0.0528	0.1002	-0.1391	0.2445	-0.2141	-0.1612	0.2058	0.2352	-0.0147	-0.0306	0.2747	0.0511	0.1625	23.6513	14.4147	90.4488
14	20.9111	12.4821	0.7667	8.9916	-1.0738	1.8119	0.0919	0.6758	-0.2279	0.1556	0.358	0.0487	0.0677	0.294	-0.4499	0.2941	0.0974	-0.0911	0.39	-0.1157	0.3792	25.4148	13.1697	81.9376
15	0.5729	2.3018	1.5761	9.2642	6.3545	4.389	-0.0418	-0.1741	0.1617	-0.6478	-0.6243	0.7335	-0.3741	-0.6471	0.6662	0.4995	-0.129	-0.0105	0.8547	-0.095	0.58	19.5313	7.4444	83.8444
16	8.4173	-5.7501	7.5743	14.7405	4.2335	15.0052	-0.1377	-0.2968	-0.0454	0.7001	-0.0515	0.3415	0.4879	-0.4255	0.1892	0.3423	-0.0014	0.0633	0.342	0.0434	0.1647	23.983	8.5454	70.8322
17	14.6011	9.9915	-3.2636	10.2199	0.7744	3.4074	0.3136	-0.2236	-0.048	0.386	-0.4234	0.0425	0.0665	-0.1889	0.1098	0.2978	-0.0364	-0.0754	0.1836	0.0217	0.209	29.15	18.2671	74.0182
18	1.7636	-1.0417	-2.2408	1.0562	-0.6557	11.7465	0.316	0.3256	0.2194	-0.0752	-0.2021	-0.1492	-0.6267	-0.0457	-0.1139	0.2628	0.001	0.0457	0.2693	0.0477	0.2862	40.5001	26.2643	70.3265
19	17.1365	13.7908	10.0271	16.8095	11.9702	12.8063	-0.3646	0.7826	0.6637	-1.5418	0.0914	0.2581	-1.0416	1.3622	0.2732	0.5376	-0.0057	0.1771	0.5161	0.0567	0.5009	46.8539	29.8364	63.5898
20	3.5478	1.3617	-0.874	8.168	-0.8711	0.8688	-0.5195	0.5622	0.2317	-0.7792	0.7217	0.3631	-0.0393	0.0337	-0.2023	0.4204	-0.0184	0.0121	0.3428	0.0347	0.2224	35.1316	14.6704	62.9278
21	2.8697	2.0775	0.5908	3.9905	-0.2751	0.3211	0.0188	-0.0449	0.117	0.1244	-0.0225	0.1172	-0.0191	-0.0021	0.0037	0.1842	-0.0141	-0.0162	0.2559	-0.0028	0.1843	25.9009	28.5162	91.477
22	2.674	-2.6544	0.1862	3.2821	-1.2725	3.4165	-0.0656	-0.0221	0.1648	-0.375	-0.0122	-0.0965	0.5119	0.2366	0.0778	0.3272	0.0096	0	0.2553	0.0535	0.2455	26.0257	29.527	72.6781
23	9.9312	-3.309	2.6384	1.4622	-0.542	5.2788	-0.2697	0.7509	0.003	-0.349	-0.293	0.0237	0.1194	0.5004	0.5627	0.6344	0.0157	0.0047	0.4367	0.1185	0.421	30.409	41.4061	60.9751
24	7.6582	-1.0865	-1.9518	0.7483	2.6366	10.5913	0.012	0.0364	1.2619	0.1653	0.3685	-0.4018	0.9505	1.7529	-0.3806	0.8115	-0.1481	0.2073	0.7506	0.0431	1.3154	42.9891	39.3206	72.6875
25	2.3118	-3.8914	1.1268	35.787	-4.6303	2.991	0.0915	-0.103	-0.2183	0.2587	-0.355	-0.8695	-0.1116	0.1568	0.2635	0.2568	-0.0472	-0.0235	0.2854	0.0108	0.2141	34.4302	34.5618	73.754
26	1.5564	0.9392	0.9148	7.8027	-1.8088	2.5317	-0.0125	-0.0797	0.22	-0.3814	-0.0275	-0.3356	-0.0693	0.3911	0.04	0.1695	-0.0475	0.0152	0.2154	-0.0385	0.2269	29.5497	41.6726	78.5183
27	6.3896	1.5597	0.0627	7.5283	-2.6302	5.9976	-0.0982	-0.0533	0.2819	-0.2317	0.2879	-0.5005	-0.3689	-0.118	-0.1897	0.199	-0.0402	0.0305	0.0973	0.0315	0.2434	34.7497	46.9805	76.458
28	5.1538	0.6324	-9.2405	0.1082	-1.106	16.6404	0.1472	0.3183	0.1002	0.1503	-0.102	0.1025	-0.4744	-0.6526	-0.0452	0.814	-0.0163	-0.0921	0.4158	-0.0892	0.9137	32.3336	55.5541	85.091
29	12.0607	14.4701	-2.6221	23.3698	0.8225	5.886	-0.1122	0.6956	0.6386	-0.6987	0.3183	-0.0866	-0.7434	-0.1395	-0.2061	0.373	-0.057	0.0091	0.2778	0.1056	0.4223	31.1124	52.2805	76.1418
30	1.6362	-0.8044	0.5515	9.42	-8.8381	10.9599	0.0306	-0.2885	0.0037	0.0911	0.2617	0.1782	0.1593	-0.3216	-0.2924	0.1219	-0.022	-0.0388	0.1779	0.0214	0.1782	18.7188	33.3527	93.0562
31	0.134	-0.1862	0.2312	3.0205	-1.8617	1.2792	-0.0266	0.0953	0.0602	-0.3483	-0.0524	-0.1191	0.2453	0.1712	0.079	0.3236	0.0771	-0.0012	0.3558	-0.0179	0.1281	19.5622	15.9335	116.1504
32	1.6085	-0.7544	-2.088	8.1117	5.8994	6.6595	0.1396	-0.6246	-0.1047	-0.1062	-0.1885	-0.424	-0.6152	0.2278	0.0489	0.3742	0.0339	-0.0727	0.4909	0.0133	0.4171	25.1933	18.8748	133.5423
33	5.9295	-1.0163	1.8322	6.0217	-1.6128	0.86	0.1484	0.4192	-0.3975	-0.2711	-0.1464	-0.4591	0.0766	0.1203	-0.002	0.2686	0.0116	0.026	0.2438	-0.0854	0.1927	23.0039	11.4078	124.8791
34	7.1438	2.0807	-4.7705	8.2883	6.7675	14.1101	-0.3134	0.0204	-0.6574	0.3464	-0.0831	-0.461	0.0348	-0.452	0.3965	0.246	0.0754	-0.0252	0.2784	-0.0109	0.2056	11.3948	14.4293	104.9111
35	11.4002	0.7097	-0.8891	1.3601	0.9676	0.8685	-0.1131	-0.1988	0.1305	0.0274	0.1018	0.0322	0.0221	0.0767	0.0113	0.2575	-0.0131	-0.0095	0.2027	0.0081	0.0647	14.4392	21.8139	92.6648
36	5.2891	-3.7237	-1.3657	8.9157	0.283	5.1836	0.0358	0.1962	-0.12	-0.428	-0.1403	-0.1238	0.2088	0.0601	0.1045	0.171	0.0266	-0.0444	0.2213	0.0485	0.1229	14.3532	21.6847	83.4207
37	12.5649	-4.0273	-7.8344	19.059	1.2575	4.9748	0.1737	-0.3145	-0.2275	0.839	-0.3522	-0.2503	-0.1602	0.2094	0.1785	0.3382	0.0309	0.0023	0.3211	0.035	0.2167	17.1346	18.7412	70.3622
38	9.391	-4.2498	4.4602	1.9235	-2.0176	2.1214	-0.0664	-0.085	0.167	0.0208	-0.0002	-0.0766	-0.0057	-0.0658	0.0666	0.2358	-0.0443	-0.0181	0.2905	-0.0692	0.2942	15.2107	28.711	73.7368
39	4.6308	0.9636	-6.3962	2.1969	-3.0716	10.5115	0.3853	0.1995	0.0954	0.0238	-0.0953	0.2746	-0.313	-0.0183	-0.29	0.2865	0.0115	-0.0438	0.2539	0.072	0.2368	22.1317	43.9136	70.4481
40	1.9143	-0.261	-0.1239	10.936	-2.05	1.8836	0.1637	0.1571	0.0737	-1.1494	-0.1085	0.52	0.0265	-0.0823	-0.0552	0.3258	0.0348	0.0024	0.326	0.1023	0.1398	23.2676	33.664	62.7318
41	6.7663	-2.1944	8.579	6.0965	-4.2469	11.2932	0.1053	-0.5532	0.3107	0.9665	-0.5585	-0.4099	-0.0044	-0.4447	0.4532	0.4559	0.0816	0.025	0.5016	0.1294	0.3517	41.9723	-6.9727	97.9463
42	1.5116	0.4172	-1.4308	0.2688	-0.1725	2.2605	-0.12	0.1091	-0.038	-0.0256	0.1082	-0.09	0.2594	-0.0398	0.0119	0.1347	-0.001	0.0294	0.177	0.0144	0.1539	42.0908	-8.5189	74.1916
43	5.7885	-7.2346	-3.1509	10.555	4.7073	2.1133	-0.183	-0.2794	-0.3097	0.9965	0.5186	-0.6258	0.5486	0.2074	-0.3356	0.9743	0.0174	-0.1857	0.8798	-0.0748	0.9093	56.0545	-19.5882	74.6573
44	1.7762	-0.4426	-3.2212	1.0052	2.0156	7.4889	-0.1158	-0.0262	-0.1389	0.176	-0.0046	-0.0433	0.3835	0.0616	0.1204	0.1945	0.0044	0.0104	0.2053	0.0114	0.2379	46.1508	-10.2656	76.6584
45	3.6863	-0.7183	-2.058	1.4184	0.7842	2.3706	-0.1249	-0.0125	-0.143	-0.1145	0.0631	0.0103	0.1199	0.1987	0.0618	0.1196	-0.0273	0.0356	0.1749	0.0203	0.1428	55.9265	-5.9465	75.2039
46	22.4034	-3.1623	7.4635	1.5228	1.2935	7.6831	-0.3903	-0.2435	-0.3031	0.458	0.3586	0.0373	0.5585	0.6183	0.0317	0.591	-0.0326	-0.0968	0.3579	0.0299	0.3591	56.911	-4.4723	86.781
47	12.3204	8.741	-6.322	24.2224	7.598	11.359	1.3236	-0.6262	0.1223	1.3076	-0.7514	-0.5992	-0.5783	0.2171	-0.5722	0.5198	-0.0854	-0.1064	0.632	0.0197	0.4406	63.828	2.2393	84.8092
48	10.1684	-1.1249	2.6631	6.0149	0.1988	1.4809	-0.1498	-0.2484	0.0273	-0.3874	0.1185	-0.6163	-0.2143	0.1586	0.0313	0.1655	0.0245	0.0501	0.3142	0.0294	0.2056	61.9859	-2.124	78.4138
49	8.1543	5.0033	-6.9663	4.7184	-5.2364	9.2648	0.2128	-0.4468	-0.106	0.3999	-0.2316	-0.1759	-0.3285	0.1162	0.0188	0.1285	0.0457	0.0058	0.1297	-0.0002	0.1021	36.2843	-1.3844	94.9793
50	3.3366	1.4214	1.2959	6.8409	0.5604	6.9192	0.053	0.3407	-0.2497	-0.1895	0.095	-0.4073	-0.0294	1.0578	-0.148	0.1543	0.0037	-0.0665	0.2043	0.0076	0.1267	22.4638	-8.9345	119.5518
51	4.0979	0.9932	0.4063	3.3262	-0.381	0.8968	-0.1727	-0.2719	-0.3572	0.23	0.0508	-0.037	0.2764	0.1146	0.1219	0.3202	0.037	-0.0484	0.3803	-0.0093	0.2878	26.3795	-15.7198	130.9989
52	1.5646	-0.307	0.9556	9.1867	-2.1212	1.0088	-0.2175	0.0929	-0.036	0.2057	0.1351	-0.2152	-0.1696	-0.0045	0.0824	0.2324	-0.0614	-0.0627	0.2107	-0.0113	0.215	19.2955	-11.5773	127.5946
53	5.2738	-0.3237	0.3598	6.0122	4.3109	15.8802	-0.3451	0.0465	-0.2618	0.0415	-0.4438	0.3288	-0.9744	0.0149	0.789	0.2402	0.0302	0.0364	0.1634	0.0568	0.1378	19.2063	-3.224	103.6327
54	0.8551	1.9317	-3.3439	11.7755	-3.3592	15.4514	-0.1025	-0.0644	0.0148	-0.1377	0.0038	0.3445	0.3422	0.3391	0.0987	0.1368	0.0302	-0.0056	0.1606	0.0581	0.1033	27.705	0.5875	90.4823
55	7.0011	5.954	-1.4532	8.4785	-1.8576	10.0193	0.2288	0.4144	-0.1529	0.1814	0.0487	-0.3807	0.1458	0.0671	-0.2776	0.2222	0.06	0.0317	0.1291	0.0105	0.1309	27.1694	-2.7573	83.0314
56	0.8281	-0.9185	-2.8651	1.3817	3.279	10.0065	-0.1697	0.066	-0.0573	-0.0911	-0.1013	0.3495	0.5638	-0.4198	0.271	0.4427	0.0276	-0.0597	0.514	0.0613	0.4004	23.0411	-4.5266	74.0282
57	2.5546	2.4187	0.2104	3.4552	0.3685	0.4664	0.2454	-0.2482	0.1997	-0.1983	-0.52	0.3754	-0.0743	0.147	0.2746	0.2749	-0.0223	-0.0155	0.2895	0.0071	0.2123	32.5042	1.1921	73.7384
58	1.6195	-1.3884	-2.1146	1.9466	0.3065	5.802	0.1509	0.0711	-0.009	-0.2193	-0.0485	0.0506	0.0176	-0.1853	-0.1024	0.2449	0.0038	0.0422	0.1888	-0.0007	0.1478	48.9992	2.6643	70.454
59	7.4178	-3.0862	4.5863	7.7187	-1.5558	22.0415	-0.0608	-0.1471	0.2015	-0.5157	0.2795	0.0686	0.0108	-0.4476	-0.2187	0.1754	-0.019	0.13	0.2308	0.0406	0.1854	51.7463	3.2453	61.1092
60	20.4507	10.2124	3.7582	6.7602	1.0254	3.248	-0.3378	0.8103	0.576	-0.2396	0.6179	0.5379	0.2634	-0.2749	-0.2801	0.3146	-0.0589	0.0318	0.2764	0.0126	0.2785	33.1738	-8.2291	64.2825

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	46 - 95
2	X-RAY DIFFRACTION	2	A	96 - 103
3	X-RAY DIFFRACTION	3	A	104 - 122
4	X-RAY DIFFRACTION	4	A	123 - 143
5	X-RAY DIFFRACTION	5	A	144 - 155
6	X-RAY DIFFRACTION	6	A	156 - 164
7	X-RAY DIFFRACTION	7	A	165 - 181
8	X-RAY DIFFRACTION	8	A	182 - 199
9	X-RAY DIFFRACTION	9	A	200 - 209
10	X-RAY DIFFRACTION	10	A	210 - 235
11	X-RAY DIFFRACTION	11	A	236 - 243
12	X-RAY DIFFRACTION	12	A	244 - 254
13	X-RAY DIFFRACTION	13	A	255 - 264
14	X-RAY DIFFRACTION	14	A	265 - 271
15	X-RAY DIFFRACTION	15	A	272 - 284
16	X-RAY DIFFRACTION	16	A	285 - 292
17	X-RAY DIFFRACTION	17	A	293 - 301
18	X-RAY DIFFRACTION	18	A	302 - 311
19	X-RAY DIFFRACTION	19	A	312 - 318
20	X-RAY DIFFRACTION	20	A	319 - 336
21	X-RAY DIFFRACTION	21	B	45 - 63
22	X-RAY DIFFRACTION	22	B	64 - 76
23	X-RAY DIFFRACTION	23	B	77 - 86
24	X-RAY DIFFRACTION	24	B	87 - 97
25	X-RAY DIFFRACTION	25	B	98 - 103
26	X-RAY DIFFRACTION	26	B	104 - 123
27	X-RAY DIFFRACTION	27	B	124 - 140
28	X-RAY DIFFRACTION	28	B	141 - 152
29	X-RAY DIFFRACTION	29	B	153 - 161
30	X-RAY DIFFRACTION	30	B	162 - 182
31	X-RAY DIFFRACTION	31	B	183 - 201
32	X-RAY DIFFRACTION	32	B	202 - 221
33	X-RAY DIFFRACTION	33	B	222 - 243
34	X-RAY DIFFRACTION	34	B	244 - 252
35	X-RAY DIFFRACTION	35	B	253 - 262
36	X-RAY DIFFRACTION	36	B	263 - 284
37	X-RAY DIFFRACTION	37	B	285 - 291
38	X-RAY DIFFRACTION	38	B	292 - 300
39	X-RAY DIFFRACTION	39	B	301 - 313
40	X-RAY DIFFRACTION	40	B	314 - 337
41	X-RAY DIFFRACTION	41	C	43 - 52
42	X-RAY DIFFRACTION	42	C	53 - 90
43	X-RAY DIFFRACTION	43	C	91 - 97
44	X-RAY DIFFRACTION	44	C	98 - 109
45	X-RAY DIFFRACTION	45	C	110 - 135
46	X-RAY DIFFRACTION	46	C	136 - 140
47	X-RAY DIFFRACTION	47	C	141 - 148
48	X-RAY DIFFRACTION	48	C	149 - 161
49	X-RAY DIFFRACTION	49	C	162 - 187
50	X-RAY DIFFRACTION	50	C	188 - 201
51	X-RAY DIFFRACTION	51	C	202 - 228
52	X-RAY DIFFRACTION	52	C	229 - 243
53	X-RAY DIFFRACTION	53	C	244 - 254
54	X-RAY DIFFRACTION	54	C	255 - 264
55	X-RAY DIFFRACTION	55	C	265 - 274
56	X-RAY DIFFRACTION	56	C	275 - 291
57	X-RAY DIFFRACTION	57	C	292 - 300
58	X-RAY DIFFRACTION	58	C	301 - 313
59	X-RAY DIFFRACTION	59	C	314 - 323
60	X-RAY DIFFRACTION	60	C	324 - 336

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