PDB-9drt: Crystal structure of the complex of M. tuberculosis PheRS with co...

ID or keywords:

Entry

Database: PDB / ID: 9drt

Title

Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and fragment DDD00805735

Components

(Phenylalanine--tRNA ligase ...) x 2
tRNA(Phe)

Keywords

LIGASE/RNA / AMINOACYLATION / PHENYLALANYL TRNA SYNTHETASE / STRUCTURAL GENOMICS / LIGASE-TRNA COMPLEX / CENTER FOR STRUCTURAL BIOLOGY OF INFECTIOUS DISEASES / CSBID / LIGASE / LIGASE-RNA complex

Function / homology

Function and homology information

phenylalanine-tRNA ligase complex / phenylalanine-tRNA ligase / phenylalanyl-tRNA aminoacylation / phenylalanine-tRNA ligase activity / peptidoglycan-based cell wall / tRNA binding / magnesium ion binding / ATP binding / plasma membrane / cytoplasm
Similarity search - Function

Biological species

Mycobacterium tuberculosis H37Rv (bacteria)

Mycobacterium tuberculosis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.51 Å

Authors

Chang, C. / Michalska, K. / Forte, B. / Baragana, B. / Gilbert, I.H. / Wower, J. / Joachimiak, A. / Center for Structural Biology of Infectious Diseases (CSBID)

Funding support

1items

Citation

Journal: Eur.J.Med.Chem. / Year: 2025
Title: Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Authors: Gade, P. / Chang, C. / Pryde, D.S. / Fletcher, D. / Niven, S. / Magalhaes, L.G. / Robinson, D. / Saini, J. / Ibrahim, P.E.G.F. / Forte, B. / Wower, J. / Bodkin, M.J. / Baragana, B. / ...

History

Deposition	Sep 26, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 4, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9drt.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb9drt.ent.gz		Display	PDB format
PDBx/mmJSON format	9drt.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9drt_validation.pdf.gz	984.4 KB	Display	wwPDB validaton report
Full document	9drt_full_validation.pdf.gz	987.7 KB	Display
Data in XML	9drt_validation.xml.gz	109.5 KB	Display
Data in CIF	9drt_validation.cif.gz	146.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/dr/9drt ftp://data.pdbj.org/pub/pdb/validation_reports/dr/9drt	HTTPS FTP

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Related structure data

Related structure data	9drsC 9drvC 9dsxC 9dtfC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (34) #121 - Jan 2010 70S Ribosomes similarity (1) #130 - Oct 2010 Riboswitches similarity (1) #157 - Jan 2013 Transfer-Messenger RNA similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #253 - Jan 2021 Expressome similarity (1) #260 - Aug 2021 Ribonuclease P similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #15 - Mar 2001 Transfer RNA similarity (1) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1) #10 - Oct 2000 Ribosome similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #105 - Sep 2008 Ribonuclease A similarity (1) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #245 - May 2020 Spliceosomes similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #65 - May 2005 Self-splicing RNA similarity (1) #98 - Feb 2008 Small Interfering RNA similarity (1) #104 - Aug 2008 Selenocysteine Synthase similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #161 - May 2013 Ricin similarity (1) #227 - Nov 2018 Telomerase similarity (1) #230 - Feb 2019 Initiation Factor eIF4E similarity (1) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#16 - Apr 2001
Aminoacyl-tRNA Synthetases
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#121 - Jan 2010
70S Ribosomes
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similarity (1)
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Deposited unit

A: Phenylalanine--tRNA ligase alpha subunit

B: Phenylalanine--tRNA ligase beta subunit

C: tRNA(Phe)

D: Phenylalanine--tRNA ligase alpha subunit

E: Phenylalanine--tRNA ligase beta subunit

F: tRNA(Phe)

hetero molecules

305 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	147.773, 65.250, 191.846
Angle α, β, γ (deg.)	90.000, 109.736, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb

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Phenylalanine--tRNA ligase ... , 2 types, 4 molecules ADBE

#1: Protein	Phenylalanine--tRNA ligase alpha subunit / Phenylalanyl-tRNA synthetase alpha subunit / PheRS Mass: 37486.344 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria) Strain: ATCC 25618 / H37Rv / Gene: pheS, Rv1649, MTCY06H11.14 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFU3, phenylalanine-tRNA ligase
#2: Protein	Phenylalanine--tRNA ligase beta subunit / Phenylalanyl-tRNA synthetase beta subunit / PheRS Mass: 88867.234 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria) Strain: ATCC 25618 / H37Rv / Gene: pheT, Rv1650, MTCY06H11.15 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFU1, phenylalanine-tRNA ligase

#1: Protein

Phenylalanine--tRNA ligase alpha subunit / Phenylalanyl-tRNA synthetase alpha subunit / PheRS

Mass: 37486.344 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mycobacterium tuberculosis H37Rv (bacteria)
Strain: ATCC 25618 / H37Rv / Gene: pheS, Rv1649, MTCY06H11.14 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFU3, phenylalanine-tRNA ligase

#2: Protein

Phenylalanine--tRNA ligase beta subunit / Phenylalanyl-tRNA synthetase beta subunit / PheRS

Mass: 88867.234 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mycobacterium tuberculosis H37Rv (bacteria)
Strain: ATCC 25618 / H37Rv / Gene: pheT, Rv1650, MTCY06H11.15 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFU1, phenylalanine-tRNA ligase

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RNA chain , 1 types, 2 molecules CF

#3: RNA chain	tRNA(Phe) Mass: 24842.811 Da / Num. of mol.: 2 / Source method: obtained synthetically Source: (synth.) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (bacteria) References: GenBank: 1251771558

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Non-polymers , 9 types, 1029 molecules

#4: Chemical	ChemComp-A1BA3 / N-(2-anilinoethyl)methanesulfonamide Mass: 214.285 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₉H₁₄N₂O₂S / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#7: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#8: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#9: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES Mass: 238.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM
#10: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₃O₂
#11: Chemical	ChemComp-DMS / DIMETHYL SULFOXIDE Mass: 78.133 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆OS / Comment: DMSO, precipitant*YM
#12: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 999 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.88 Å³/Da / Density % sol: 57.28 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / Details: ammonium acetate HEPES pH 7.5 PEG 3350

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 0.97937 Å

Detector

Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Nov 9, 2019

Radiation

Monochromator: Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97937 Å / Relative weight: 1

Reflection

Resolution: 2.51→50 Å / Num. obs: 117034 / % possible obs: 98.4 % / Redundancy: 6.6 % / CC_1/2: 0.996 / CC star: 0.999 / R_merge(I) obs: 0.092 / R_pim(I) all: 0.038 / R_rim(I) all: 0.1 / Χ²: 0.899 / Net I/σ(I): 8.3 / Num. measured all: 775199

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	CC star	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.51-2.55	6.6	1.04	5751	0.744	0.924	0.429	1.127	0.756	98.3
2.55-2.6	6.5	0.847	5853	0.798	0.942	0.352	0.919	0.753	98.5
2.6-2.65	6.5	0.693	5778	0.871	0.965	0.289	0.752	0.765	98.5
2.65-2.7	6.4	0.608	5873	0.878	0.967	0.255	0.661	0.788	98.6
2.7-2.76	6.3	0.522	5761	0.901	0.974	0.222	0.569	0.801	98.3
2.76-2.83	5.8	0.424	5630	0.914	0.977	0.188	0.466	0.824	95.1
2.83-2.9	6.6	0.35	5821	0.958	0.989	0.145	0.38	0.875	98.8
2.9-2.98	6.9	0.301	5890	0.968	0.992	0.122	0.326	0.866	99
2.98-3.06	6.8	0.253	5810	0.975	0.994	0.102	0.273	0.92	99
3.06-3.16	6.9	0.197	5862	0.983	0.996	0.08	0.213	0.962	99
3.16-3.28	6.8	0.165	5893	0.987	0.997	0.067	0.179	1	99.1
3.28-3.41	6.8	0.131	5865	0.99	0.997	0.054	0.142	1.024	99
3.41-3.56	6.6	0.104	5846	0.992	0.998	0.044	0.113	1.005	98.9
3.56-3.75	6.2	0.09	5731	0.993	0.998	0.039	0.099	1.065	96.2
3.75-3.98	7.1	0.082	5884	0.994	0.999	0.033	0.089	1.104	99.3
3.98-4.29	7	0.073	5957	0.994	0.999	0.029	0.079	1.094	99.3
4.29-4.72	6.9	0.067	5928	0.995	0.999	0.027	0.072	1.053	98.8
4.72-5.41	6.3	0.06	5857	0.995	0.999	0.025	0.065	0.9	97.6
5.41-6.81	6.9	0.051	5953	0.996	0.999	0.021	0.056	0.701	98.6
6.81-50	6.5	0.048	6091	0.997	0.999	0.02	0.052	0.67	97.8

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Processing

Software

Name	Version	Classification
PHENIX	1.21.1_5286	refinement
HKL-3000		data reduction
SCALEPACK		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.51→48.42 Å / SU ML: 0.33 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.1042
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2406	5475	4.95 %
R_work	0.2071	105194	-
obs	0.2088	110669	92.87 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 55.56 Å²

Refinement step

Cycle: LAST / Resolution: 2.51→48.42 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17531	3169	164	999	21863

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0016	21816
X-RAY DIFFRACTION	f_angle_d	0.4256	30499
X-RAY DIFFRACTION	f_chiral_restr	0.0376	3595
X-RAY DIFFRACTION	f_plane_restr	0.0042	3489
X-RAY DIFFRACTION	f_dihedral_angle_d	22.1713	8975

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.51-2.53	0.3155	85	0.2885	1746	X-RAY DIFFRACTION	46.89
2.53-2.56	0.3501	99	0.2776	2097	X-RAY DIFFRACTION	55.57
2.56-2.6	0.3402	124	0.2847	2418	X-RAY DIFFRACTION	64.57
2.6-2.63	0.3247	136	0.2667	3032	X-RAY DIFFRACTION	80.86
2.63-2.66	0.2845	151	0.2602	3375	X-RAY DIFFRACTION	90.16
2.66-2.7	0.3035	186	0.2624	3606	X-RAY DIFFRACTION	94.78
2.7-2.74	0.3135	206	0.2659	3592	X-RAY DIFFRACTION	96.35
2.74-2.78	0.3319	210	0.2656	3585	X-RAY DIFFRACTION	96.96
2.78-2.82	0.3014	185	0.2676	3469	X-RAY DIFFRACTION	91.81
2.82-2.87	0.3168	196	0.2576	3648	X-RAY DIFFRACTION	98.29
2.87-2.92	0.3438	191	0.2691	3672	X-RAY DIFFRACTION	98.92
2.92-2.97	0.3203	199	0.2689	3793	X-RAY DIFFRACTION	98.98
2.97-3.03	0.3319	172	0.2499	3696	X-RAY DIFFRACTION	98.77
3.03-3.09	0.3046	203	0.2359	3723	X-RAY DIFFRACTION	98.97
3.09-3.16	0.2548	204	0.2293	3673	X-RAY DIFFRACTION	99.03
3.16-3.23	0.2746	177	0.2244	3769	X-RAY DIFFRACTION	99.12
3.23-3.31	0.2838	164	0.2249	3743	X-RAY DIFFRACTION	98.94
3.31-3.4	0.2462	172	0.2245	3754	X-RAY DIFFRACTION	98.87
3.4-3.5	0.2719	200	0.2192	3715	X-RAY DIFFRACTION	98.91
3.5-3.61	0.2023	183	0.2175	3770	X-RAY DIFFRACTION	98.63
3.61-3.74	0.2564	187	0.1951	3531	X-RAY DIFFRACTION	94.85
3.74-3.89	0.2242	207	0.1882	3748	X-RAY DIFFRACTION	99.07
3.89-4.07	0.1954	196	0.1787	3762	X-RAY DIFFRACTION	99.25
4.07-4.28	0.2027	182	0.1726	3744	X-RAY DIFFRACTION	98.69
4.28-4.55	0.1849	207	0.1618	3709	X-RAY DIFFRACTION	98.47
4.55-4.9	0.1867	189	0.1613	3764	X-RAY DIFFRACTION	98.43
4.9-5.4	0.1962	212	0.1701	3676	X-RAY DIFFRACTION	96.74
5.4-6.18	0.2089	219	0.1839	3709	X-RAY DIFFRACTION	97.71
6.18-7.78	0.2068	216	0.1872	3831	X-RAY DIFFRACTION	99.53
7.78-48.42	0.1928	217	0.1748	3844	X-RAY DIFFRACTION	96.53

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	0.200480765383	0.0334108745588	0.144858569001	0.163083289783	-0.0548688107531	0.0919259063136	-0.283556561806	0.0226504500352	-0.0678533102356	0.246391860365	-0.122227786608	0.358649990962	-0.0520975602073	-0.0254500242415	-0.45458375656	0.555219275991	0.0687211241208	0.505895886983	0.024635786359	-0.344916733912	0.413608155504	-54.8742140168	13.2505537384	4.50532225213
2	0.0325229969762	-0.0592232847411	0.0651423594254	0.0667658932766	-0.065747316103	0.0891004857694	0.0544657017084	0.149354438824	-0.109844796771	-0.0108968343459	0.0519859546624	-0.0821797282991	0.214581188536	0.228667169564	0.00454257778786	0.308978298933	-0.00311856669681	0.0155780675411	0.35656666289	-0.0967355533085	0.246551654074	-14.0303553185	-0.62960483192	-61.2669006149
3	0.161805519658	-0.0146630567266	0.0462320207258	0.141642724434	-0.0130721595013	0.0273620602516	-0.0987191187544	0.153197062946	-0.15363504685	0.192624250947	0.0749940813614	-0.119250704692	-0.250259273226	-0.112038379886	-0.0114544182419	0.325332213772	-0.0412881635258	0.0332980024549	0.267256878473	0.00555396886326	0.178550575207	-20.6243047755	13.8920047184	-65.9836912413
4	0.0446023794406	-0.000641117315263	-0.0116392797056	0.0520145217169	-0.0584793932564	0.0513996602402	-0.0791443665852	0.00806986880129	0.0108717279631	-0.00614872020226	-0.0253840394052	0.0435787415516	-0.108314213176	0.0506530722244	-6.50911914284E-6	0.333823802231	-0.0688698033654	0.037298448103	0.259199109733	-0.022639972223	0.178618975571	-17.091773975	8.13620612142	-57.5916612596
5	0.300277494321	0.148963830092	-0.189667303216	0.296897314692	-0.17858898955	0.438212639949	0.0475657143672	-0.0143654934498	0.0152697873295	0.0695594830445	-0.0513781830891	0.0095700324689	-0.0391734778782	0.0514136918981	-5.24120420296E-6	0.116814847672	-0.00262525014004	-0.000140321622262	0.161978868153	0.00440677981302	0.15032839678	13.0879483982	27.8150863398	-80.4257455108
6	0.372673869734	-0.0440884168665	-0.344275085093	0.221419635903	0.140427466592	0.530387653188	-0.261927894437	-0.089008023962	-0.1618659021	0.0218422095937	0.0759816392768	-0.0654786368514	0.197754311012	0.0675970917394	-0.141543131498	0.196103091657	0.0631332970509	0.0555281772578	0.223021539111	0.0645897368202	0.200756811346	9.42031076824	5.14272368125	-87.8710288693
7	0.0242119504265	0.0697454009125	-0.0658985118859	0.0479779070523	-0.00710647327937	0.0379994065677	-0.0179701393256	0.0744853053313	-1.19226000391E-5	0.0127009127731	0.0894674635489	-0.0825658755665	0.13134562369	-0.0665221608628	-6.51887868468E-5	0.200401023323	-0.0125147187706	0.0024638583595	0.231303514749	-0.00855471888201	0.167992001708	-22.188037519	6.56559249197	-73.954889828
8	0.0471500642444	-0.00532204293384	-0.0506095304461	0.00185112258599	-0.00382239270011	0.186558072667	0.0221525980226	0.0285222420321	-0.0150310100296	-0.215149203549	0.0672161654964	-0.0187609619582	0.0739449074141	0.326758275693	0.00864547364578	0.436805177068	0.0310074978139	-0.00120855680312	0.240472773862	-0.0943459074712	0.209167533621	-6.78327355308	-7.11592133615	-47.2846977839
9	0.171874777973	-0.00701720724688	-0.0851884961145	0.877512366952	0.0124672325807	0.408177149355	0.0334318816272	0.0118672404254	-0.254046342147	0.023163037191	0.503031121047	0.348469838602	0.266233782564	0.170749948745	1.16972665083	0.242725694085	-0.111015229004	-0.12323697291	-0.610682963191	-0.239122388816	-0.0364508480809	-25.3341419063	-12.7917062292	-22.3694396002
10	0.00884047161573	0.0111609843245	-8.4032065206E-5	-0.00792209509187	0.0043749863518	0.0017226672636	0.00497159071633	-0.0031753662564	0.142673908635	-0.226039789933	-0.0374981119887	0.0502427946198	0.00412740836678	0.0358690415309	2.20118424765E-6	0.510465720371	-0.0233246168591	0.186965505006	0.4970907741	0.00616310489256	0.559047728456	17.2298065526	11.056593705	-45.9075310212
11	0.091366419785	-0.0352810104484	0.0442859942274	0.109744787335	0.0489408735308	0.0626462970685	-0.0775868231947	0.0341521833353	0.139897163908	-0.139963978397	-0.136955367746	-0.174110882578	0.0662227702485	0.152150402455	-0.0917310229925	0.231086830779	-0.0961044543293	0.2991702557	0.546145899546	-0.106535902152	0.686981025056	19.6535209941	14.9995099609	-30.2330727096
12	0.10993645389	-0.0554966335669	-0.0916678204378	0.526956591041	-0.336304086113	0.201836874359	-0.318934673481	-0.471372063639	0.0336360747283	0.224657594721	0.0171813774329	-0.648205489451	-0.0730163925985	0.370641262203	-0.402347345796	0.193997802838	0.106391827037	0.0266004522587	0.613862031501	-0.120408832647	0.459595612202	11.2472932732	10.5373764669	-21.1066870011
13	0.0171839165672	0.00090717614224	-0.0110145453766	-0.00113139181285	0.00742804998703	0.0109005026183	0.0439585839838	-0.0888386265068	-0.0114453279039	-0.0941830727266	0.00394748968039	-0.026537684727	-0.121648122641	0.0428574168477	8.36985536938E-6	0.620887214235	0.205088443329	0.172962571173	0.830868758928	0.0648219880409	0.918820784552	19.8895022023	5.56444469605	-47.8541018835
14	0.0660007703137	-0.0108357179462	0.0249568476342	0.0568283499113	-0.0388824186561	0.0058605478665	0.141299127444	-0.215629886361	0.108619790786	0.0465676918511	0.032301286989	-0.193901237281	0.240946076339	0.146081008073	0.0120019170746	0.345024018358	0.115351775881	-0.12316736049	0.790272184908	-0.0788215991105	0.441380707708	22.4263559363	-4.36606303496	-16.7552159031
15	0.0408971647124	-0.0376515225573	-0.0823828155401	0.151878663463	0.0582818564204	0.178005971544	-0.0100759138589	0.0550251044542	-0.103749877232	0.0694925360635	0.00113605274861	0.050162027166	-0.0212280907855	-0.147232630055	-0.00248123292587	0.206647752904	0.00667029532134	-0.065995060606	0.242893032346	-0.0116814924151	0.214516481828	-53.2534263561	8.16362599401	-43.6086051321
16	0.0428641363148	0.12644068344	0.119043695862	0.158779255535	0.163139476158	0.158188491057	0.0268333301704	0.107700359615	-0.179106926202	0.0422855773412	0.0349641930312	-0.00350480358452	0.145632789515	-0.08817069113	-0.0289292700114	0.208635637859	-0.0308978712444	-0.0632474893002	0.258568229822	-0.0798264601728	0.252094467803	-53.9376721712	-1.22598434619	-51.7507275228
17	0.369417355424	0.14553548274	-0.186857505022	0.802376569056	0.0989069486659	0.597069134682	0.0583602317687	-0.0880951409944	-0.000379136955838	0.180686608649	-0.0520093681339	0.244769326389	0.0169659910277	-0.000754282864799	0.101054631836	0.163394321207	-0.0356822139758	0.0282128835165	0.320059056271	-0.0231800402843	0.271437553151	-91.3504732897	-8.39451176521	-54.8111427881
18	0.310209634407	0.25378068639	0.104561989309	0.0857542502405	0.325839775364	0.36580566931	-0.0788570194058	0.0327754765841	-0.0348873721712	0.00883425202207	0.0845540855848	0.0521206593581	-0.185709767819	-0.0397321538515	0.613572639273	0.263984318466	0.000591952687174	-0.0796386633002	0.103483604383	-0.0120635115163	0.185852607955	-40.1676409167	16.9306884701	-32.128889774
19	0.00834884351638	0.00739852365465	0.0210327121481	0.00114942574254	0.0268601435905	0.0655890662055	0.00355013002044	0.16286764243	0.00876503897429	-0.341537485478	-0.0585469621612	0.170041850763	-0.0157698647529	-0.29142969389	0.00256070814315	0.518849548148	-0.00996058532316	-0.0339351174304	0.602241824045	0.0456030390127	1.20702468182	-74.9257457137	-2.76670675787	-16.9558221858
20	0.045380820984	0.0353913405291	-0.0355284360008	0.0151921161856	-0.0200994389057	0.0263647918209	-0.0452648362398	-0.115172736239	-0.0245495564919	0.136069862499	-0.0618644732869	0.206066444751	0.0457821253543	-0.0390360235173	-0.0171173188238	0.341799816381	0.0304951009342	0.242400191489	0.422058943885	0.101875024669	1.03400193112	-67.2943514367	-6.87112363643	-2.69824663012
21	0.0762276859927	-0.0365642899871	-0.0436437203741	0.12096390286	0.160855462783	0.1604686808	-0.0727297163164	-0.136822778324	0.213916547162	0.424822628172	0.129687707626	0.518835909083	-0.132673511	-0.0577280836787	0.032028633854	0.486810231933	0.0455900348414	0.161450839852	0.357711297093	0.0764891517481	0.719980522506	-51.8712673857	-3.76382674007	-0.704878793511
22	0.0013368776965	0.00399429475949	0.000809686871922	0.00826407364782	-0.000588765787841	-0.0014159628863	-0.103287447652	-0.0320861952858	-0.00320113113783	0.020728293295	-0.0445863969067	0.0421818169329	-0.111888388136	-0.0124114460637	1.00284529332E-5	0.670934393913	0.186387344065	0.224309508225	0.972673117854	-0.105203828304	1.78535262271	-80.6844919281	6.04803646068	-2.63875870356
23	0.00183678861478	0.00510423604798	-0.00462586481409	0.00638886169367	-0.00804835318054	0.00753142982934	0.0682277470733	0.0864946705757	-0.0683586732681	-0.0701046297224	0.0568463638938	0.01991736157	0.00213290309372	-0.0726237084804	1.65243336747E-5	1.68739701878	-0.142889046808	-0.343174159805	1.77192517728	-0.0974629859606	1.70677404069	-82.2061824848	-3.46204310836	-29.5056291561

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 0 through 110 )	A	A	0 - 110	1 - 111
2	2	chain 'A' and (resid 111 through 211 )	A	A	111 - 211	112 - 212
3	3	chain 'A' and (resid 212 through 285 )	A	A	212 - 285	213 - 286
4	4	chain 'A' and (resid 286 through 341 )	A	A	286 - 341	287 - 342
5	5	chain 'B' and (resid -2 through 270 )	B	B	-2 - 270	1 - 273
6	6	chain 'B' and (resid 271 through 445 )	B	B	271 - 445	274 - 448
7	7	chain 'B' and (resid 446 through 516 )	B	B	446 - 516	449 - 519
8	8	chain 'B' and (resid 517 through 621 )	B	B	517 - 621	520 - 624
9	9	chain 'B' and (resid 622 through 831 )	B	B	622 - 831	625 - 834
10	10	chain 'C' and (resid 1 through 10 )	C	C	1 - 10
11	11	chain 'C' and (resid 11 through 25 )	C	C	11 - 25
12	12	chain 'C' and (resid 26 through 60 )	C	C	26 - 60
13	13	chain 'C' and (resid 61 through 71 )	C	C	61 - 71
14	14	chain 'D' and (resid 1 through 92 )	D	D	1 - 92	1 - 92
15	15	chain 'D' and (resid 93 through 211 )	D	D	93 - 211	93 - 211
16	16	chain 'D' and (resid 212 through 341 )	D	D	212 - 341	212 - 337
17	17	chain 'E' and (resid -2 through 445 )	E	E	-2 - 445	1 - 429
18	18	chain 'E' and (resid 446 through 831 )	E	E	446 - 831	430 - 815
19	19	chain 'F' and (resid 1 through 10 )	F	F	1 - 10
20	20	chain 'F' and (resid 11 through 25 )	F	F	11 - 25
21	21	chain 'F' and (resid 26 through 55 )	F	F	26 - 55
22	22	chain 'F' and (resid 56 through 65 )	F	F	56 - 65
23	23	chain 'F' and (resid 66 through 77 )	F	F	66 - 77

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