PDB-11kk: Crystal structure of HerA Like Helicae YjgR with NTPase fold from...

ID or keywords:

Entry

Database: PDB / ID: 11kk

Title

Crystal structure of HerA Like Helicae YjgR with NTPase fold from Escherchia coli

Components

HerA like helicase YjgR

Keywords

GENE REGULATION / HerA like helicase / NTPase fold / CSBID / Structural Genomics / Center for Structural Biology of Infectious Diseases

Function / homology

Helicase HerA-like C-terminal / Helicase HerA-like C-terminal / : / P-loop containing nucleoside triphosphate hydrolase / ADENOSINE-5'-TRIPHOSPHATE / Uncharacterized protein YjgR

Function and homology information

Biological species

Escherichia coli str. K-12 substr. MG1655 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.9 Å

Authors

Kim, Y. / Maltseva, N. / Endres, M. / Joachimiak, A. / Center for Structural Biology of Infectious Diseases (CSBID)

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal structure of HerA Like Helicae YjgR with NTPase fold from Escherchia coli
Authors: Kim, Y. / Maltseva, N. / Endres, M. / Joachimiak, A.

#1: Journal: Acta Crystallogr D Struct Biol / Year: 2019
Title: Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix.
Authors: Dorothee Liebschner / Pavel V Afonine / Matthew L Baker / Gábor Bunkóczi / Vincent B Chen / Tristan I Croll / Bradley Hintze / Li Wei Hung / Swati Jain / Airlie J McCoy / Nigel W Moriarty ...
Abstract: Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods to determine three-dimensional macromolecular structures, which are required to understand biological ...

History

Deposition	Mar 1, 2026	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 6, 2026	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	11kk.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb11kk.ent.gz	934.6 KB	Display	PDB format
PDBx/mmJSON format	11kk.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/1k/11kk ftp://data.pdbj.org/pub/pdb/validation_reports/1k/11kk	HTTPS FTP

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Related structure data

Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: HerA like helicase YjgR

B: HerA like helicase YjgR

C: HerA like helicase YjgR

D: HerA like helicase YjgR

E: HerA like helicase YjgR

F: HerA like helicase YjgR

hetero molecules

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

1

A: HerA like helicase YjgR

hetero molecules

defined by author&software
55.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: HerA like helicase YjgR

hetero molecules

defined by author&software
55.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: HerA like helicase YjgR

hetero molecules

defined by author&software
55.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: HerA like helicase YjgR

hetero molecules

defined by author&software
55.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: HerA like helicase YjgR

hetero molecules

defined by author&software
55.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: HerA like helicase YjgR

hetero molecules

defined by author&software
55.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	77.645, 229.362, 99.531
Angle α, β, γ (deg.)	90.000, 112.878, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

#1: Protein	HerA like helicase YjgR Mass: 55273.961 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli str. K-12 substr. MG1655 (bacteria) Strain: K-12 / Gene: yjgR, b4263, JW4220 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: P39342
#2: Chemical	ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE Mass: 507.181 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₃P₃ / Feature type: SUBJECT OF INVESTIGATION / Comment: ATP, energy-carrying molecule*YM
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.49 Å³/Da / Density % sol: 50.59 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 0.15 M D/L-Malic acid pH 7.0, 20 % (w/v) 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: 0.97918 Å
Detector	Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Feb 1, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97918 Å / Relative weight: 1
Reflection	Resolution: 2.9→50 Å / Num. obs: 78317 / % possible obs: 99 % / Redundancy: 4.1 % / B_iso Wilson estimate: 79.34 Å² / CC_1/2: 0.961 / R_merge(I) obs: 0.172 / R_pim(I) all: 0.094 / R_rim(I) all: 0.197 / Net I/σ(I): 11.3
Reflection shell	Resolution: 2.9→2.95 Å / Redundancy: 3.4 % / R_merge(I) obs: 1.208 / Num. unique obs: 3511 / CC_1/2: 0.349 / R_pim(I) all: 0.746 / R_rim(I) all: 1.427 / % possible all: 98.5

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Processing

Software

Name	Version	Classification
PHENIX	1.21.2_5419	refinement
HKL-3000		data reduction
HKL-3000		data scaling
SHELXDE		phasing
HKL-3000		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.9→47.04 Å / SU ML: 0.4471 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 29.3114
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.256	3569	5.11 %
R_work	0.216	66300	-
obs	0.218	69869	98.73 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 85.1 Å²

Refinement step

Cycle: LAST / Resolution: 2.9→47.04 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22011	0	172	1	22184

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0021	22570
X-RAY DIFFRACTION	f_angle_d	0.4544	30591
X-RAY DIFFRACTION	f_chiral_restr	0.0373	3476
X-RAY DIFFRACTION	f_plane_restr	0.0035	3988
X-RAY DIFFRACTION	f_dihedral_angle_d	15.16	8530

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 (%)
2.9-2.94	0.3553	125	0.3251	2571	X-RAY DIFFRACTION	95.57
2.94-2.98	0.3831	119	0.3354	2611	X-RAY DIFFRACTION	96.77
2.98-3.03	0.3364	150	0.3181	2653	X-RAY DIFFRACTION	98.21
3.03-3.07	0.3847	139	0.321	2614	X-RAY DIFFRACTION	99.06
3.07-3.12	0.3418	148	0.3171	2675	X-RAY DIFFRACTION	99.3
3.12-3.18	0.3562	142	0.3264	2607	X-RAY DIFFRACTION	99.35
3.18-3.24	0.3503	118	0.305	2761	X-RAY DIFFRACTION	99.24
3.24-3.3	0.3412	154	0.2919	2633	X-RAY DIFFRACTION	99.29
3.3-3.36	0.3334	138	0.2857	2660	X-RAY DIFFRACTION	99.11
3.37-3.44	0.3108	145	0.2691	2649	X-RAY DIFFRACTION	99.11
3.44-3.52	0.2939	148	0.267	2576	X-RAY DIFFRACTION	96.87
3.52-3.61	0.3245	154	0.2537	2629	X-RAY DIFFRACTION	98.69
3.61-3.7	0.3129	143	0.2546	2736	X-RAY DIFFRACTION	99.65
3.7-3.81	0.3007	168	0.2423	2596	X-RAY DIFFRACTION	99.57
3.81-3.94	0.2578	158	0.2273	2618	X-RAY DIFFRACTION	99.53
3.94-4.08	0.3017	143	0.2142	2732	X-RAY DIFFRACTION	99.65
4.08-4.24	0.2387	157	0.2031	2646	X-RAY DIFFRACTION	99.75
4.24-4.43	0.2262	161	0.1856	2621	X-RAY DIFFRACTION	99
4.43-4.67	0.2125	151	0.1868	2599	X-RAY DIFFRACTION	96.97
4.67-4.96	0.219	154	0.17	2713	X-RAY DIFFRACTION	99.65
4.96-5.34	0.2438	120	0.1915	2677	X-RAY DIFFRACTION	99.75
5.34-5.88	0.2335	108	0.2067	2730	X-RAY DIFFRACTION	99.44
5.88-6.72	0.2605	155	0.2085	2650	X-RAY DIFFRACTION	98.98
6.73-8.46	0.2104	148	0.1906	2660	X-RAY DIFFRACTION	98.35
8.46-47.04	0.1573	123	0.145	2683	X-RAY DIFFRACTION	97.36

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	6.00110395807	1.23231736651	1.08164114348	2.70908235722	1.37283970587	2.45730478189	0.113184000594	0.780446694815	-0.128083791271	-0.258289719228	-0.0499867872857	-0.361635230429	-0.102157153544	0.357472948791	-0.192366965349	0.55047169589	0.0487824435658	0.0367419776945	0.664458042042	-0.00116101810054	0.497033049803	-4.01318263955	4.45589240469	4.89477849006
2	5.10679051175	1.28246191602	1.18599476929	2.00013779262	1.23814529106	1.39607490418	0.0254368329257	0.440422041137	-0.385803803749	0.347403290667	0.16691018461	0.0489550760173	-0.159052423618	0.22822482343	0.0514545685676	0.712724619251	0.0556304646134	0.110144454622	0.57546121376	0.0994527101797	0.578365957596	-12.2308976842	10.3932555189	15.0525994023
3	5.51167035036	0.967954557843	1.38943300258	1.95642679439	0.946355252265	1.90752853289	0.260119422437	-0.321210110495	0.443271548949	-0.100824107804	-0.252881033601	-0.0480059886316	0.0592929184502	0.14583704761	0.0602790174587	0.636176762822	0.0311059536952	0.0112342252317	0.417671297305	0.038174203698	0.556733729807	-13.3699995161	10.7669538259	14.1008003251
4	5.09812604142	0.812954387699	0.703386703952	4.34060261864	-0.724806407083	2.6642520326	0.23253316314	-0.124956921718	-0.00689205701957	0.0890393142659	-0.251906920731	0.628036706377	-0.251652506444	0.093059088441	0.0823681737965	0.563947549511	0.0734567147962	-0.0168435411504	0.491640534255	-0.0462431099827	0.543349168145	-43.4533381087	-13.0679790945	10.9113041641
5	3.99934248039	4.17219851202	-1.3912675706	4.19047488498	-0.993197972743	2.1942505705	0.28763134597	-0.318305709953	0.353394454099	0.257951671077	-0.375438568113	0.395241117104	0.032098535077	0.410645567505	0.195688593578	0.577529906431	0.0955579952586	0.00231105575696	0.585915949203	-0.0269747921168	0.544008903906	-26.0448366492	7.21411929227	11.7673742531
6	4.44330922697	1.97045496178	0.119605726622	4.12680542856	0.997482007819	2.22612981367	0.143713905347	0.207917157131	-0.00960338124087	-0.390173217681	0.038446086554	0.189974451713	0.086455630619	-0.0854051543272	-0.0720291381732	0.626955880695	0.122963740334	0.0419951903685	0.664585916227	-0.0260006313851	0.517565453753	-22.1360677226	-1.37992346255	4.5602519994
7	5.57009691194	3.04628802719	-1.59240238293	4.90820328972	0.334371666973	0.928286053837	0.0359292563038	0.904712304743	-0.981416089947	-0.583492862387	0.15472133302	-0.769759528278	0.116210906138	0.178784502889	-0.157305988863	0.670360255201	0.116309110536	0.0466373129258	0.729866154479	-0.115302314249	0.548830330068	-15.987840804	-8.39941846234	2.27727952646
8	2.97028954942	0.738553533736	1.77427124641	4.40523528465	1.99739873007	2.26956866141	0.287442632976	0.0838319622138	-0.77480090128	0.605161377574	0.207726344163	-1.12744062063	0.302744824077	0.332369812587	-0.368033064057	0.628831527516	0.134473475676	-0.112731066718	0.834776793281	-0.0567174614923	0.9862876106	1.88294581017	-11.7372731179	11.7241174031
9	4.10555397511	-0.287937667877	0.669207772053	1.54819214787	1.15373661967	1.05140132069	0.00567579976593	0.57360372725	0.0575910034655	0.129859601254	0.186111530314	-0.436201445335	-0.0198882907233	-0.192307548644	-0.290412032104	0.758868374781	-0.0607961097267	0.0497208870267	0.79868314448	0.065075797047	0.703951083331	-1.80986845259	3.6425702987	7.67345148985
10	6.32887044645	0.7364774171	2.8712579486	2.24979149858	0.86598907399	1.88816011484	0.136607493561	-1.33560883746	1.05557821131	0.417033251124	-0.590084182259	0.608000465856	-0.161798048072	-0.559513782077	0.44508984913	0.692899186846	-0.0126866482123	0.0386842956082	0.701571611482	-0.126234635796	1.06028331497	-28.6622255421	17.294990851	17.0943667867
11	2.99717305335	2.03144192094	0.957688671814	1.44911113837	0.709584706915	1.80202017811	-0.0633858060358	0.423302839242	0.426219520247	0.230113676757	0.420747640564	0.557789874755	-0.0788084795656	0.224641834187	-0.359213604508	0.845712560695	0.231270328406	-0.05972424671	0.785458413674	0.170273955094	0.966752708924	-47.2772157998	0.480735410556	-0.818570290382
12	3.77458867665	1.28185714752	-0.165586128079	1.40962107609	-0.022711008014	2.0110461148	0.143797101176	0.163322733208	0.955122244948	-0.148382438991	-0.0577143496199	1.0227771349	-0.212390945511	-0.614483469389	-0.00887045775689	0.535062768456	0.116716990645	-0.0420074854204	0.716209337099	-0.000703752334299	0.814310853708	-47.0438479445	-4.12881405317	2.16301125435
13	3.6469009202	-1.83119862546	0.159101382532	4.08883844834	0.310315138538	4.00132919613	-0.405893825057	-0.261789902671	0.874127106799	0.523636688403	-0.0803966850268	-0.388105941518	0.214790774264	0.39965276649	0.424269776151	0.571180430844	-0.0103847866003	-0.170474460091	0.67695480488	-0.216568990325	0.940049589034	0.584831791114	-40.5572582811	4.59982613239
14	4.56196624406	-2.84984016756	-0.243789853773	2.58170373838	-1.04892785935	1.76449372995	-0.0814670145921	-0.182643910231	-0.0790025269576	0.400277490073	0.156121577591	-0.100500787562	0.339615253503	0.159591999168	-0.0602319071646	0.603123998132	-0.0157571338705	-0.133655244584	0.507055081448	-0.098538329876	0.567017509672	-8.54213877067	-52.1376174225	6.17227099182
15	3.76116633005	-2.40832302158	-0.348620964702	4.0299777337	-1.20561172979	2.63922774648	0.203597996784	1.02131155196	-0.266865163033	-0.65580735737	-0.321659694159	0.150273521781	-0.101877470397	-0.700366178577	0.0306702483032	0.681487897718	0.0457413018039	-0.0985180729446	0.61781741538	-0.125739059099	0.447639501801	-34.1278953516	-34.2253763374	-15.7156800598
16	2.58722894775	-1.97361100882	1.94624456861	7.36594783379	-0.626875681255	1.59018601154	0.641319197348	0.939678416245	-0.00703177592733	-1.85850625676	-0.550089390884	-0.819393107885	-0.251163772661	-0.469845819991	-0.031394045615	1.05100934021	0.329758357348	0.0173981509862	1.15113066015	-0.122679196555	0.544214428124	-36.2958459265	-32.6231437974	-25.3557733157
17	3.34442983721	-2.20369465272	-0.511573488612	3.66689673865	-0.354483965987	2.87822555721	0.18461080738	0.166144582736	0.482715153192	-0.0990077832652	-0.199630620721	-0.584241634959	-0.341238999035	0.0584196784149	0.0151537906546	0.45291674164	-0.0590423062915	-0.0712770456237	0.453342643892	-0.0573818691113	0.609323664339	-16.7811736871	-37.4301768899	-3.80222632844
18	2.55253520006	-0.160007548733	-0.650582216133	2.36180845687	0.417724642249	2.19831513786	0.0381368655804	0.0130199993106	1.26079557258	-0.0686797094012	-0.038140468809	-0.750350770572	-0.249741829909	0.681724252438	-0.125621785145	0.466763393245	0.015749983598	-0.0823002442576	0.760265205884	0.00476317283759	1.17562515552	5.02166076659	-43.6857291299	-5.28891686738
19	0.127831242311	-0.374968852282	-0.0878612960822	4.94515179895	-0.0272769512969	1.52707784486	0.141388975346	-0.0855124882412	0.00381988048427	0.381996191292	-0.243895959811	0.552125955664	-0.0482721973343	-0.322810780224	0.0365435488723	0.530099916902	-0.0518389694174	0.0246176032947	0.667221770223	-0.0772410281967	0.654931593878	-35.3203381941	-43.5576714889	2.86751563535
20	1.4779332993	0.164593310389	0.234463533376	4.42356137644	1.45128431614	5.5193463876	0.0652828402867	0.740348660793	0.197774696855	-0.603618603612	-0.555819839774	0.962970975582	-0.468971776792	-1.0877417988	-0.0368978955691	0.666453628561	0.204908127806	-0.134072349564	0.838587433122	-0.0730272511483	0.750704269509	-45.1016682285	-21.5062362307	-13.9807983663
21	4.78769349195	0.376416479604	-1.44330197028	1.02146162439	-0.618261588008	0.752979368238	0.210784540454	-0.122934332776	0.181065979514	-0.369088202679	0.00925236893523	0.40258072102	-0.256229923815	-0.448653598965	-0.0696002417631	0.837772726391	0.100101345231	-0.154219814761	0.637415361914	-0.0917829260466	0.697363973286	-37.4395435182	-27.4986096547	-5.49011378874
22	2.93021665296	-0.966244695902	0.359825719624	1.56403685531	-0.207955995049	1.02169136966	0.0816969153033	0.206939025798	-0.0349219763878	-0.226218887575	-0.173016296914	-0.130441744412	-0.0128787910949	-0.0965197527953	0.0779429961524	0.544313314685	0.0283054858294	0.0138628738164	0.532966327335	-0.0717724593559	0.489344677659	-5.9774341279	-69.7492929426	-23.2535860122
23	4.92544104858	-3.3165885064	1.8132870605	6.92326330726	-3.31603199967	1.88084228402	-0.417618013975	-0.496334712637	-0.268442029402	0.774870999184	-0.0231426622008	1.15766096342	-0.525046761393	-0.364068340376	0.230382046127	0.844694078636	0.0581114112551	-0.123399137559	1.21825496791	-0.124163398904	0.90932172358	-38.0914538858	-67.2800809468	-22.4175260351
24	3.97012953324	4.09468277717	0.0277586027035	4.27406817921	0.0339084409511	-0.0241069941617	0.572344529364	-1.31534609819	-1.53057315266	0.103303597413	-0.594614929752	1.23378842012	-0.368861254707	-1.1230572717	0.0134268375597	0.649387926636	0.0641774955375	-0.177633392083	1.29372128244	-0.00107891203635	1.4827590451	-35.3458609476	-66.7744290356	-19.4430143406
25	4.56703215407	2.19006992107	0.655139705457	3.3075513023	1.01389809169	1.86640436366	0.457653253868	0.0749026847898	-0.92507814999	0.297897445667	-0.074004076571	-0.875225106695	0.241656680432	0.72682025033	-0.512296933743	0.659544926394	-0.0338513281004	-0.31091094965	0.595036647354	0.0608296537094	0.944719701609	-17.463470847	-35.5123287427	44.758384398
26	4.1696591685	2.09561634009	1.20114197774	3.11881907524	1.74530027894	1.99529364389	0.122107925591	0.0964543160588	0.175085721055	0.0834317867044	0.12542979897	-0.230077794256	0.108434190951	0.529591245761	-0.190218147642	0.576766942905	-0.0551691308621	-0.0371937825803	0.550612935064	-0.0105963199631	0.523143740373	-25.945399165	-26.1105092097	34.8231234942
27	4.65795541631	1.88534703966	0.669339089388	2.93805285194	1.39555779672	2.36917094578	0.162202784112	-0.252622584158	0.121187019979	0.452221323675	-0.397933561406	0.419777432837	0.222704573139	-0.520464205701	0.214849783862	0.624787578227	-0.0648233736407	-0.0190210918245	0.713971849408	-0.120662637987	0.781609657786	-57.9606001579	-45.3678061627	33.3406064714
28	4.06089516962	2.05640912158	0.77840628975	2.82701639763	1.89184601316	2.15814510696	0.215605258601	-0.639089906017	0.0434239947751	0.454330745562	-0.475702642627	1.32347447805	0.0839520491445	-0.984404787529	0.353821108938	0.628738012288	-0.199055441728	0.0532183584662	1.0640706935	-0.174006011793	0.76986101748	-64.0203683703	-44.8689991808	36.5793001788
29	3.73988468453	2.27285508908	1.02987077496	2.98196184206	1.3298289483	2.14716540415	-0.165845708374	0.254494656726	-0.539164195645	-0.0212096759961	0.147802336306	-0.147335205001	-0.0688547302803	0.0494409743089	-0.0352463511424	0.496113913696	-0.00525647440517	-0.0930005708325	0.673980941764	0.0388118631846	0.576692203246	-36.9139853973	-32.6031938183	28.6324104297
30	3.67090067408	1.50782546258	1.65777262892	2.87818163461	0.0977174493009	2.91778670632	0.444632514139	-0.379523709138	-0.607906415948	0.695363538092	-0.23023787693	-0.264826175762	0.377669272518	-0.038819662645	-0.335833593056	0.732916127312	-0.0778404655228	-0.17795053736	0.656150053196	0.201002232897	0.673229344932	-33.7158521759	-40.571512894	44.4578705376
31	2.77751783983	0.630970707715	0.585343403749	2.97158236029	1.05114156536	2.5837973078	0.450124921061	-0.903558636661	-0.804664690814	1.0145209481	-0.114215581209	-0.799356071526	0.539871784388	0.169796008464	-0.439546793967	0.796233936928	-0.165988794121	-0.234551134986	0.846910818991	0.142858748927	0.72737478497	-19.2352659143	-32.2188918085	51.8858772412
32	1.60433609357	0.739507420077	0.145313228628	3.10996913802	0.133683925705	0.923157390896	0.111337460789	0.475289044494	0.108178753561	-0.329469812243	-0.161032023995	0.768840500956	0.142248073662	-0.146898436718	0.143598775427	0.751914704589	0.0268477481143	-0.0807380222679	0.802747454569	-0.0343317502262	0.557698562868	-42.3204566902	-34.4678526121	18.7266562539
33	3.60643277294	0.0991356310204	0.292258985123	2.76545277294	0.551908596994	1.46354244053	0.135506771327	-0.145315498624	-0.245582823198	-0.199310904789	-0.203966972716	1.02759278626	0.911856770712	-0.941995653836	0.143696844071	0.849952818442	-0.0475391451136	-0.0801786181714	0.836228978671	-0.147095793387	0.892584102895	-60.6385232796	-56.2747542806	23.0299306261
34	0.656127944331	-0.100458981504	-0.222437626078	2.2050201184	0.246809807866	0.131689090965	0.414472071374	0.457620114907	-0.382332718151	0.29299345287	-0.460300553208	0.958831359666	0.211495672729	-0.348449753608	-0.0956082573186	0.567767595441	-0.0974718402712	-0.0101320144721	0.760606376805	-0.208267839377	1.0080939508	-52.5291205751	-47.4648352531	21.2198813178
35	1.81798864087	-0.839891744676	0.479213823777	3.01942295533	-0.41994252447	3.16845831367	0.000373636407167	-0.227787875924	-0.128376063412	0.246387401004	-0.0214851632365	0.00353132795637	0.584357497976	0.436620161969	-5.8650081958E-5	0.739531924481	0.0352880342648	0.0657246038984	0.499437247965	-0.0376661559915	0.455849730179	-26.3624135498	-77.8572433739	23.1643302536
36	2.4646814703	0.14509989985	0.388899465084	1.43695243869	0.31708050237	2.65164649832	-0.371631387326	-0.515879136227	0.464143106971	0.572828818994	0.0597086874197	-0.414900800018	0.131211430172	0.726911848471	0.235927734223	0.885984785662	0.101957481526	-0.0610214239696	0.938373800424	0.00270843253407	0.584244759204	-17.0897901306	-69.2132235624	35.9741357215
37	1.96031699324	-1.97759785253	-0.370661121635	3.15924716556	-0.878819915882	1.95685484192	-0.150185662986	0.429060576992	-0.789392973942	-0.311834125728	0.0703655135969	1.1137930659	0.730639955265	-0.267393043199	0.09660495528	0.924453440442	-0.21026287731	-0.05450010982	0.626790260457	-0.164953265753	0.966533916549	-42.3501635066	-81.6125406305	13.5145778597
38	1.28978047446	-0.340633802576	0.67037083965	3.07565531044	0.327256364544	2.383106363	0.0651645908277	-0.0108194772408	0.304384124993	0.521481918825	-0.288647570965	0.217946829277	-0.318168761964	0.172725812363	0.24447515022	0.793591883141	-0.19087858664	0.0600014619576	0.643178065625	-0.049905556994	0.594513701769	-33.0177191814	1.66736530268	60.663391513
39	4.05160884322	0.738350099384	0.6180236269	2.00789643683	0.116765732462	1.57423166122	0.0562588682571	0.252642475828	-0.174714877192	0.127327723248	-0.20351221861	1.11913896008	-0.0106662175897	-0.75758595791	0.282420753179	0.618304835607	-0.0423915289017	0.0565281661476	1.09762960091	-0.256045109393	1.30145708201	-61.2307521119	-10.5199309365	45.1050852776
40	2.14463622929	-0.16369944911	0.421936466155	2.97238858846	0.636201407254	1.79074047594	0.126995380455	0.0421246219096	0.0720994889687	0.743683885071	-0.32424016723	0.486634476973	0.123540636218	-0.345811097785	0.125570623192	0.779233530624	-0.218646026675	0.117526306864	0.69332088433	-0.0921313650991	0.595576116867	-39.9421814919	-7.75418687024	60.2181449541
41	0.233703093662	-0.936900908263	-0.126523532244	3.19810903811	0.116949800358	2.69796186614	0.498916223732	0.835065272274	0.841747170497	-0.941749919849	-0.517870431399	0.896437558845	-0.219711194874	-0.444986720514	0.114528520962	0.809074171036	0.0418096837234	-0.205892035941	1.30841196191	-0.0616081706957	1.42355362513	-58.8359719168	-10.1412155314	32.0180270959

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 2 through 50 )	A	A	2 - 50	1 - 49
2	2	chain 'A' and (resid 51 through 73 )	A	A	51 - 73	50 - 72
3	3	chain 'A' and (resid 74 through 116 )	A	A	74 - 116	73 - 115
4	4	chain 'A' and (resid 117 through 192 )	A	A	117 - 192	116 - 191
5	5	chain 'A' and (resid 193 through 232 )	A	A	193 - 232	192 - 231
6	6	chain 'A' and (resid 233 through 276 )	A	A	233 - 276	232 - 275
7	7	chain 'A' and (resid 277 through 320 )	A	A	277 - 320	276 - 319
8	8	chain 'A' and (resid 321 through 364 )	A	A	321 - 364	320 - 363
9	9	chain 'A' and (resid 365 through 391 )	A	A	365 - 391	364 - 390
10	10	chain 'A' and (resid 392 through 413 )	A	A	392 - 413	391 - 412
11	11	chain 'A' and (resid 414 through 445 )	A	A	414 - 445	413 - 444
12	12	chain 'A' and (resid 446 through 498 )	A	A	446 - 498	445 - 478
13	13	chain 'B' and (resid 2 through 35 )	B	C	2 - 35	1 - 34
14	14	chain 'B' and (resid 36 through 103 )	B	C	36 - 103	35 - 102
15	15	chain 'B' and (resid 104 through 163 )	B	C	104 - 163	103 - 162
16	16	chain 'B' and (resid 164 through 193 )	B	C	164 - 193	163 - 192
17	17	chain 'B' and (resid 194 through 320 )	B	C	194 - 320	193 - 319
18	18	chain 'B' and (resid 321 through 391 )	B	C	321 - 391	320 - 390
19	19	chain 'B' and (resid 392 through 431 )	B	C	392 - 431	391 - 430
20	20	chain 'B' and (resid 432 through 456 )	B	C	432 - 456	431 - 455
21	21	chain 'B' and (resid 457 through 499 )	B	C	457 - 499	456 - 481
22	22	chain 'C' and (resid -1 through 413 )	C	E	-1 - 413	1 - 415
23	23	chain 'C' and (resid 414 through 456 )	C	E	414 - 456	416 - 448
24	24	chain 'C' and (resid 457 through 499 )	C	E	457 - 499	449 - 480
25	25	chain 'D' and (resid 2 through 35 )	D	G	2 - 35	1 - 34
26	26	chain 'D' and (resid 36 through 116 )	D	G	36 - 116	35 - 115
27	27	chain 'D' and (resid 117 through 163 )	D	G	117 - 163	116 - 162
28	28	chain 'D' and (resid 164 through 193 )	D	G	164 - 193	163 - 192
29	29	chain 'D' and (resid 194 through 232 )	D	G	194 - 232	193 - 231
30	30	chain 'D' and (resid 233 through 338 )	D	G	233 - 338	232 - 337
31	31	chain 'D' and (resid 339 through 391 )	D	G	339 - 391	338 - 390
32	32	chain 'D' and (resid 392 through 431 )	D	G	392 - 431	391 - 430
33	33	chain 'D' and (resid 432 through 457 )	D	G	432 - 457	431 - 456
34	34	chain 'D' and (resid 458 through 499 )	D	G	458 - 499	457 - 486
35	35	chain 'E' and (resid 2 through 260 )	E	I	2 - 260	1 - 259
36	36	chain 'E' and (resid 261 through 391 )	E	I	261 - 391	260 - 387
37	37	chain 'E' and (resid 392 through 499 )	E	I	392 - 499	388 - 470
38	38	chain 'F' and (resid -1 through 113 )	F	K	-1 - 113	1 - 115
39	39	chain 'F' and (resid 114 through 219 )	F	K	114 - 219	116 - 221
40	40	chain 'F' and (resid 220 through 413 )	F	K	220 - 413	222 - 415
41	41	chain 'F' and (resid 414 through 499 )	F	K	414 - 499	416 - 478

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