PDB-9r2v: De novo designed M16 protein fold

ID or keywords:

Entry

Database: PDB / ID: 9r2v

Title

De novo designed M16 protein fold

Components

M16

Keywords

DE NOVO PROTEIN / dark fold / de novo / unnatural

Function / homology

FORMIC ACID

Function and homology information

Biological species

synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.49 Å

Authors

Pacesa, M. / Miao, Y. / Georgeon, S. / Schmidt, J. / Correia, B.E.

Funding support

1items

Citation

Journal: To Be Published
Title: Reimagine accessibility of protein space with generative model
Authors: Miao, Y. / Pacesa, M. / Georgeon, S. / Schmidt, J. / Lu, T. / Huang, P. / Correia, B.E.

#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	May 1, 2025	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 14, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9r2v.cif.gz	629.6 KB	Display	PDBx/mmCIF format
PDB format	pdb9r2v.ent.gz	441 KB	Display	PDB format
PDBx/mmJSON format	9r2v.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/r2/9r2v ftp://data.pdbj.org/pub/pdb/validation_reports/r2/9r2v	HTTPS FTP

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Related structure data

Related structure data	9r2kC 9r2lC 9r2oC 9r2rC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: M16

B: M16

C: M16

D: M16

E: M16

F: M16

G: M16

H: M16

hetero molecules

159 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: M16

hetero molecules

defined by author
Evidence: gel filtration
20.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: M16

hetero molecules

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

3

C: M16

hetero molecules

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

4

D: M16

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

5

E: M16

hetero molecules

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

6

F: M16

hetero molecules

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

7

G: M16

hetero molecules

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

8

H: M16

hetero molecules

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

Unit cell

Length a, b, c (Å)	61.250, 82.110, 111.420
Angle α, β, γ (deg.)	90.000, 92.454, 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	M16 Mass: 19752.111 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
#2: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Formula: CH₂O₂
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Ca
#4: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER Mass: 122.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
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 grow	Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 0.04 M Calcium chloride dihydrate 0.04 M Sodium formate 0.1 M Tris 8.0 25 % v/v PEG Smear Low

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-3 / Wavelength: 0.9184 Å
Detector	Type: DECTRIS EIGER X 4M / Detector: PIXEL / Date: Sep 21, 2024
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9184 Å / Relative weight: 1
Reflection	Resolution: 2.49→111.318 Å / Num. obs: 35326 / % possible obs: 91.2 % / Redundancy: 2.5 % / B_iso Wilson estimate: 70.97 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.038 / Net I/σ(I): 12.8
Reflection shell	Resolution: 2.492→2.535 Å / R_merge(I) obs: 0.677 / Mean I/σ(I) obs: 1.3 / Num. unique obs: 1724 / CC_1/2: 0.554 / % possible all: 89.6

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Processing

Software

Name	Version	Classification
PHENIX	1.21.2_5419	refinement
autoPROC		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.49→61.19 Å / SU ML: 0.4443 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 35.047
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2904	1798	5.09 %
R_work	0.2345	33515	-
obs	0.2374	35313	91.17 %

Solvent computation

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

Displacement parameters

B_iso mean: 96.14 Å²

Refinement step

Cycle: LAST / Resolution: 2.49→61.19 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10201	0	46	12	10259

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0017	10353
X-RAY DIFFRACTION	f_angle_d	0.4485	13713
X-RAY DIFFRACTION	f_chiral_restr	0.0381	1402
X-RAY DIFFRACTION	f_plane_restr	0.0021	1733
X-RAY DIFFRACTION	f_dihedral_angle_d	11.4345	4310

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 (%)
2.49-2.56	0.3813	128	0.3435	2543	X-RAY DIFFRACTION	89.75
2.56-2.63	0.3537	139	0.3218	2628	X-RAY DIFFRACTION	94.02
2.64-2.72	0.4023	101	0.3021	1904	X-RAY DIFFRACTION	67.76
2.72-2.82	0.3364	152	0.2954	2783	X-RAY DIFFRACTION	98.79
2.82-2.93	0.3989	130	0.3142	2813	X-RAY DIFFRACTION	98.76
2.93-3.06	0.39	142	0.3049	2759	X-RAY DIFFRACTION	98.57
3.06-3.22	0.3482	147	0.2805	2771	X-RAY DIFFRACTION	98.35
3.22-3.42	0.3322	143	0.2546	2640	X-RAY DIFFRACTION	96.16
3.46-3.69	0.3752	105	0.2538	1968	X-RAY DIFFRACTION	79.49
3.69-4.06	0.2692	141	0.2199	2498	X-RAY DIFFRACTION	88.53
4.06-4.65	0.2675	150	0.2049	2763	X-RAY DIFFRACTION	96.91
4.65-5.86	0.2699	150	0.2076	2720	X-RAY DIFFRACTION	95.73
5.86-61.19	0.2376	170	0.2102	2725	X-RAY DIFFRACTION	94.42

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	1.58895714638	-1.80753675576	1.11363509848	3.85629441544	-3.69939571919	4.43824540229	0.319929753276	0.575973399002	-0.346859841881	-1.15274872079	-0.0634364333288	0.536319913577	1.11880320194	-0.759613745624	0.378331605738	0.393086244212	-0.108346028161	0.0653649162325	1.09959383659	-0.157650549341	0.870592915339	13.6562566688	-1.76828468578	28.6392925067
2	2.60990492176	0.352404530833	1.05504459211	3.85736373167	-1.90398344901	1.46078776378	-0.418186923466	-0.0223645999224	-0.197173960317	-0.271980386398	0.28362735387	0.2320924711	-0.0569503577741	-1.12190940762	-0.00243468433568	0.441395642848	0.00381136476631	0.087898378727	0.653544870919	-0.0630973792399	0.568666086692	24.8901752101	-1.33104515223	33.7630373041
3	0.70114794698	-0.81981542807	1.49110011441	1.34417411238	-2.3359036575	4.09138871556	-0.0295750242089	0.508836304503	-0.163451691912	-1.14927851117	-0.506487112598	-0.688265836905	2.05385537784	0.273133934438	-0.0559492857688	0.63937660134	-0.0147925724414	0.179203221592	0.582793007948	-0.00638180012967	0.904719985932	34.9210754723	-6.90021477263	30.0864400336
4	2.3219609674	0.13773818456	-0.450922524752	1.85052732781	1.63776299049	1.88797206995	-0.111386639065	-0.0868987711354	-0.10416715063	0.385186562155	-0.463035961712	-0.088048259795	-0.836824933528	0.330767058981	-0.00486647570898	0.307441765765	0.00527939037172	-0.000863074082997	0.432044655777	-0.0205633339246	0.489338647143	34.736447583	5.02376652361	34.5532696203
5	5.83970780422	4.63435940167	-5.84828450159	3.71696060238	-4.7544525117	6.65427039895	1.30200850877	-0.250760383739	0.793953065543	-0.100728655332	0.278478409854	1.96298736033	-0.919614094988	-0.999226950137	2.00618571652	0.464237564019	0.163611613462	-0.252761326616	0.977111648707	0.151174965136	1.05764065672	-5.73306296949	-13.4746741178	56.9628783111
6	2.25370945205	-0.199522693865	0.417141024402	4.41741431922	0.214727361516	5.79388827451	-0.311615699565	-0.790227293838	-0.497337469042	-0.390734459575	0.724011228765	0.240588325193	0.420589998549	-1.73452960548	1.11038850536	0.61801327357	0.0947673461904	0.108217420854	0.9463659807	0.214568896081	0.916212430347	-1.83276813345	-18.1937604886	63.5459507622
7	0.302340497746	-0.267495195613	-0.56402463295	0.691086841809	0.342286176909	1.12434130298	-0.485297058492	1.09293560206	-1.06529571367	0.928083831812	-0.47761690901	1.2372621388	0.632451422315	-1.90869288451	-0.0218786089816	1.54474522362	-0.326187508439	0.300897622299	1.10310554769	-0.0107158621999	0.927363841937	5.95807358221	-31.353079274	47.2365479954
8	0.383205874943	-0.64314933434	-0.290693612849	1.2151746187	0.294783384804	0.751123605335	0.346293723612	0.348505046634	0.0678147550401	-1.78947607044	-0.931333821865	1.37567192044	-0.775618578107	-0.971544613161	-0.0101866811031	0.682429576919	0.000963522442798	-0.144412090019	0.622893843532	-0.0322973534663	0.624007702589	4.44809739593	-11.4363043081	55.9834157446
9	2.62100469508	-2.34675470152	0.0980271281277	8.11125022039	-1.03234352091	4.18977660579	-0.197096993076	-0.510650502831	0.689723890162	1.45060564968	0.719497038917	0.314513325499	-1.15209740377	-1.01360125314	0.723280903755	-0.216638211972	-0.366003114112	0.254624180183	0.547941031826	0.260802295858	0.540937814502	5.20211927531	-21.7946902211	61.7117217596
10	0.619121674725	-0.717928677634	-0.360929010958	0.934120288081	0.0797638070968	0.651847350748	-0.353230354625	-0.165611857824	0.383781993375	0.708700698919	0.168203025756	1.44228878355	-1.22152527047	-0.205948964112	0.00481217187698	1.19548236187	0.0876443319602	0.0427822086186	0.752514472356	-0.00365483392897	0.685048699562	9.95782735596	-12.2770406075	65.1077730375
11	0.796934357847	-0.166338330735	0.183145570108	0.481615836784	-0.171649055347	0.076568938066	0.0355654385354	-0.246420824729	0.40083866606	-0.909245310078	0.562666559828	-0.155742325258	-0.562618725848	0.807311425495	0.0042438482507	0.62860786103	-0.132542745995	-0.0272723584041	0.771769363165	0.114394303533	0.530496717908	15.510094505	-14.9117317339	52.57175196
12	0.735586515644	0.425266128853	-0.242301624169	1.21413265499	-1.07051867492	0.948608523191	-0.186550815543	-0.602582891087	-0.123914329583	-0.0504468664529	0.0284155287636	0.299332170914	0.415956191832	0.578019437583	0.000397151942787	0.596490632577	0.00471045207177	-0.00462876951953	0.734350108927	0.0239226836342	0.588027773365	18.5973687154	-23.0947171617	61.632257158
13	0.549451288346	-0.501722474091	-0.253179501695	1.75913819088	-0.922311318946	1.08838695799	-0.262525295932	-0.228422224167	0.0812356418604	0.983291045351	0.636415325653	0.379620618861	-0.385332999389	-0.139964381182	0.135672530593	0.724733583302	-0.12250862559	-0.0266463706245	0.74820298671	0.025515827166	0.723677810217	14.7333432518	-19.3205996408	65.649344296
14	0.657704797359	0.643414133119	-0.138281093524	3.98641666043	-0.926837968738	0.886379861655	0.629938260523	-0.626575823088	0.443404671338	1.08253801237	-0.0441376154897	1.52454560872	0.00418896875545	-0.938770663795	-0.00864040440843	0.679878327875	0.0132228424714	-0.191544193531	1.17939752239	-0.105829124977	1.09814084833	6.41748581688	14.7294706198	47.9135317295
15	0.804335879975	-0.594442653106	0.147373669764	0.421338111017	-0.11383183205	0.0313061518255	-0.425370654127	0.49725028783	-1.40318695456	0.267529817721	0.10499706489	-0.694855875722	0.488721854778	-0.400972345593	-0.00221825083836	0.935355244031	-0.0816167513968	-0.186021447422	0.61835465294	-0.0871020609012	0.74968556695	12.8737935325	7.54287761663	50.9459760154
16	4.86535480555	1.58544749844	0.0785683782992	3.46920683201	0.162335729411	1.31347546572	0.030241203296	0.377597107635	0.0973492812465	-0.269990806593	-0.245605338871	0.06081695867	0.0200785602041	-0.455351795561	-0.00142073745616	0.510566162581	0.0522305313992	0.0204350682087	0.560012315657	-0.0414614547635	0.473023972487	19.3052167359	18.0961500668	46.2882874098
17	0.401862642402	0.0371311358298	-0.156961888262	-0.0132818952862	-0.0360307900545	0.660208902065	-0.128408699839	0.157076631977	0.518701663059	-0.220997863235	-0.54589677511	-0.109364053336	-1.05794315652	0.334175445625	-0.00414993957662	1.14357114064	0.0648048247107	-0.0212401463097	0.615880542955	-0.0368898316767	0.799253040292	24.8962008116	27.5318808276	50.611453485
18	1.62694728555	-0.63487236998	-0.368558452068	2.94786393735	2.33872967755	1.84212283729	-0.785879800514	0.247274641666	-0.528157218435	-0.295162872634	-0.160102333305	-1.27288798546	-0.145781912719	-0.427504267414	-0.000968460835432	0.383909502347	0.0233403646441	-0.0319119319948	0.602962969517	-0.0634956637617	0.685306840875	30.8951730454	16.2021942897	48.4383392245
19	0.122454960297	-0.683840562154	-0.547949690109	4.06136238398	3.1764545369	2.49612587463	-0.0973766524447	0.470223334816	0.569868419871	0.262049880137	0.661322013402	-0.921091137118	0.197975256259	0.706502209185	3.41649091859	0.577328845711	-0.432450545104	0.392650888799	1.20745642051	-0.0442459983124	1.42755471626	6.89197764206	8.00611645976	33.8494108413
20	2.10993864762	0.846290179151	-1.09829487304	1.39075040476	0.0365013595498	1.15167113229	-0.479369323033	-1.07223287785	0.468622820486	0.45851919766	0.727813983695	0.215186227128	-0.42417938084	-0.827684222256	0.03437123957	0.394729455762	-0.0275546838845	-0.0719401738265	0.705686058581	-0.0285695824397	1.05912919061	-1.59514109667	13.1189137346	36.2388443052
21	4.32316856047	0.452124319112	0.826384877567	1.32015393105	1.20321888034	1.86095018436	-0.239954441822	0.256398399791	0.0724142754976	0.162690785936	-0.0923000844317	-1.09978684956	-0.564538334952	0.592070527247	-0.0185225147207	0.438210970679	-0.0287826527854	0.0456349662018	0.626578870332	-0.014308876995	0.67932864262	-6.2527999775	6.10486533347	34.6904075606
22	2.10558950996	1.17320721006	0.341181008901	1.01910451291	0.195619965652	1.46085888331	-0.299106022566	0.897220184396	-0.116261016208	-0.377592820806	0.358533937408	-0.0639335069545	-0.208175736015	-0.443317113128	0.00241217662867	0.656637820009	0.0128092495052	0.0656216970914	0.638533374943	-0.124831684298	0.631924664482	-15.3411737185	3.73178611008	29.4012833763
23	2.3905157396	-0.793906078015	1.8038545828	5.32079710395	-4.09424720989	7.71697919636	-0.622926323982	0.0589362908641	0.344532429784	0.226591499435	0.645959917277	-0.342267394338	-0.949263113409	-0.629658484912	-0.108001206299	0.168420791567	-0.0455044001065	0.0320163900068	0.380984028197	0.0874693451428	0.741801881922	-15.2072032379	5.23070279749	38.9555647425
24	2.50589226579	0.676651599103	2.74172308789	2.5044193096	2.90918729595	4.78330825964	-0.617762226335	0.985048792171	0.473136406481	-0.951578703077	-0.378757938804	0.135565248518	-0.425834319582	1.25569478564	-0.94912598544	0.660595239675	0.185638475873	0.258000307127	1.01441362621	0.259333445358	0.77002973391	17.398279739	3.95226371812	-8.27324127071
25	2.22598555001	0.546804418475	0.243301191934	0.315287612188	-0.222840181955	0.307323069766	-0.130974526243	0.0559205384398	-0.661329612879	-0.403475037018	0.27770369039	-0.068262435742	0.606595094604	1.36594422826	-0.00122821413836	0.834667688749	0.276685758735	0.0178772211914	0.803608019254	-0.000983200686549	0.545367573827	10.7098641662	-0.319024272459	-5.08014851658
26	0.107225668848	-0.0805301905585	-0.00579970164147	0.113228503996	0.0117914429926	0.0100422383189	0.709792070961	0.521492753924	0.455459629685	-1.0491560265	0.199088768437	0.0571623329711	0.211819952968	-0.105730674494	0.00294264833425	1.61916183607	0.0755973342446	-0.388081955761	1.40061965389	-0.208313602885	1.15653934058	-0.400066799856	-6.06779597976	-29.3189213987
27	2.76884435564	1.56689651266	-0.215978507313	0.815216338691	-0.105065315531	2.29117966173	0.0756475214372	-0.0260109921675	-0.0554703862919	0.403067144423	-0.170878644608	0.0432784181925	0.624811136275	0.0184029022797	0.00028076302284	0.888786795467	0.251725762692	0.0432424377592	0.603810527133	0.051931702643	0.631855419607	2.82220868556	-3.08509111591	-2.7820553599
28	1.68190184699	-0.823679410044	1.43238819713	0.509907449951	-0.726160855738	1.18955514295	-0.642113767031	0.204247331344	0.303825539051	-0.598261147274	-0.135911460701	1.04969865025	-0.505094888611	0.544154122915	-0.000536609582302	0.696986723713	-0.000313608529698	-0.0153921016599	0.587549430827	0.00213562154897	0.66114191757	-4.32225123471	1.41832964865	-6.98849421543
29	1.56923130923	-0.52266461125	-1.17964182581	0.619774840395	0.0564784538476	1.10122687803	-0.0834774469264	-0.355598528396	-0.422402293448	0.565499491235	-0.0393978417117	0.832257942347	0.88223137129	-0.0786989278086	-0.00106038301785	0.747637972722	-0.183901620537	0.0506125216506	0.783502464382	0.098805850658	0.704666950367	31.2368981848	-7.81861447624	-2.8690132332
30	5.70873057282	0.918023278835	7.1428003054	2.44456108816	-1.22096357395	2.00071229677	-0.362563737509	-0.836807050467	1.06677199143	0.0176849626303	-1.82927052775	1.35285439428	-1.387046771	-1.71622157508	-0.345748578876	0.625342876818	0.162852321173	-0.0013758331471	1.54785637548	-0.230437719026	1.67911531418	40.0511246155	14.1716008213	4.29006556691
31	1.77656864823	1.21121266385	0.571678070674	0.905799311437	0.874717717978	1.81669940987	-0.333481669398	0.251476701968	-0.241605987224	-0.113687343102	0.579492660165	-0.250377819234	0.540061477172	0.0651914406378	0.000842498467825	0.82138454661	-0.0709604923328	-0.0986068853194	0.668544361402	0.0857364177292	0.50527097086	43.8124162773	-8.89244921455	-2.48978318741
32	0.770805989876	-0.233430361864	0.93371001292	0.462571143614	-0.598987617265	1.57585264817	-0.229487971129	0.315421903291	-0.00978545026821	-0.374078420277	0.372833733413	-0.0223327656697	0.584033056492	0.0218239544313	7.50978960048E-5	0.932446504487	0.0245358538125	0.114597628195	0.685183386153	-0.0039472795945	0.699414664251	47.6568784335	-1.60927715647	-7.51489376082
33	0.410304359287	0.0634197972949	0.372152688471	2.40654253495	-2.15552333052	2.41098531601	0.167757760393	0.0859319515916	0.225151502324	-0.0208190457704	0.8595684359	0.477276668483	0.28277370069	-0.821955768138	0.240456264624	1.43534356322	0.331806299761	0.209225052521	0.984176000377	-0.111652732941	0.798546846485	-17.1274286003	-16.7409989512	25.541081192
34	1.70672708125	-0.697052740989	0.424498648467	0.715456036256	-0.63638053342	0.421036111751	0.154602311974	-0.521468194777	0.574964770411	0.322139387953	-0.0486219551501	0.760299937981	-0.906126435522	-1.13165387114	-0.0317486216315	1.12931265419	0.149901919441	-0.000184682641371	0.78365263901	-0.136690482213	0.831527083186	-8.85746018438	-20.7474326115	23.5087882478
35	2.99382727461	0.262995818538	2.11149778429	2.60264314768	3.58713453649	5.98192113213	0.709631582933	0.612284366804	0.880662420122	-2.40073320005	-0.309972978179	0.627490216528	0.959814851427	-0.801462193201	-0.540037827616	1.50566492139	-0.297210568047	0.185312347443	1.25729164865	0.394281642432	0.84622373542	0.134805545711	-20.0470118568	-0.463097677104
36	1.5868045235	-0.526843558488	0.777401750947	0.101315078029	-0.262891839578	0.388313371619	-0.824716036459	-0.915874805534	-0.323583863004	-0.316432425548	-0.652100983087	0.340159256696	0.20578930328	-0.775112475734	-0.509993012027	1.29415802774	0.117773356756	-0.0149294159364	0.874440941982	0.0147569070404	0.612721560241	-2.99309819449	-26.9263672093	29.4275064113
37	2.90973444565	-0.218245291184	-0.104901573997	0.708868574026	-1.79404462091	5.37478306005	-0.0178325859044	-1.27598507785	0.95971530462	1.77265281714	-0.173438428703	-0.585209125965	-0.473702668269	1.11176635575	-1.31182535726	1.18544885074	0.201135739034	-0.184858522288	0.345546383106	-0.282778940106	0.794494340903	4.94495738587	-16.0751446226	25.5281612632
38	2.24574964763	0.231729598476	1.30048368809	0.371552441415	0.0502743825174	0.742703457729	0.389467993651	0.377305039121	0.00587071788781	0.830346816884	0.810426464662	1.07261274112	-1.16209746028	-0.768327581228	0.000576187743025	1.14154115817	-0.0428223830555	-0.0584099678531	0.504337906167	-0.0167800242934	0.750867009536	6.85107624315	-26.6002633461	19.2796027947
39	1.00728658864	-0.10857892951	-0.177404853742	1.05067365003	-0.38911313267	0.142009250728	-0.465902669443	0.096189282443	-0.274449976691	-0.496997082657	-0.501430848826	-0.238951432225	0.697242642511	-0.137298362187	-0.0117410725007	0.918298302673	0.0479434539857	-0.0532378246299	0.741050985456	-0.087947454277	0.477063612308	2.09215300903	-29.2350661705	23.2438824946
40	4.37309707157	-1.49838845697	-1.15034910356	0.698429459826	0.34503894491	2.27722865136	-0.0777255264599	0.0695073223928	-0.329495467625	-0.306042204473	0.313888854424	-0.556400219116	1.0715600447	0.741434534206	0.103976394406	0.588281953155	0.0658868375955	-0.117730440759	0.832666874672	0.0982207095831	0.857968939162	30.9093118139	-30.8232363987	21.631197144
41	4.20788156727	1.79767160609	5.17669283323	0.820502937987	2.31066002083	6.55858164298	1.80647238918	0.249226285561	-0.841561350717	0.362620930604	-0.229349168317	1.25854150128	1.65684084487	-1.71921228413	-0.0329028887425	1.8564649504	0.129924600675	-0.331077120427	0.778211509106	0.212644503669	2.15198787782	13.1680881684	-48.9360487918	30.5486077707
42	1.49491633697	-0.261018124739	0.23714370836	1.92533551047	-0.872319621076	0.673563600967	-0.545615152856	0.994580856217	-0.31348016731	-0.0862722864364	0.263148294854	-1.40855803053	0.933670445563	0.425571704687	0.0310049850955	0.860242289047	-0.0578171779808	-0.019849637333	0.986638216659	0.0592168184623	0.52906752678	22.809928958	-24.4195097152	15.7291685462
43	5.63188134652	-1.30849005588	4.37418123107	3.60601356909	-0.725003773583	3.45899068481	-0.334505668435	-2.17921616496	0.631724048425	1.75381147214	0.927617617969	-0.599369234885	-0.695816751787	-0.319181205701	0.332158843836	0.868519732289	0.0872670879072	-0.118892728039	0.823469699532	-0.196424519374	0.946314555764	18.6292956879	-23.5976723062	29.1234808687
44	2.57844655784	-0.901655056199	-0.601501274898	2.75742224622	-1.2256588863	2.0347442944	-0.438799992036	0.424784572922	-0.638607278834	-1.46505097307	-0.319023440675	-1.05172932891	1.57732797417	-0.554022163493	-0.0759924788732	0.886820844927	0.0777144715437	-0.106204351224	0.559885805862	0.0358537742975	0.634436268837	13.7399730964	-29.0408922763	19.1745396691

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 31 )	A	A	2 - 31	1 - 30
2	2	chain 'A' and (resid 32 through 105 )	A	A	32 - 105	31 - 104
3	3	chain 'A' and (resid 106 through 125 )	A	A	106 - 125	105 - 124
4	4	chain 'A' and (resid 126 through 154 )	A	A	126 - 154	125 - 153
5	5	chain 'B' and (resid 2 through 20 )	B	F	2 - 20	1 - 19
6	6	chain 'B' and (resid 21 through 36 )	B	F	21 - 36	20 - 35
7	7	chain 'B' and (resid 37 through 42 )	B	F	37 - 42	36 - 41
8	8	chain 'B' and (resid 43 through 64 )	B	F	43 - 64	42 - 63
9	9	chain 'B' and (resid 65 through 86 )	B	F	65 - 86	64 - 82
10	10	chain 'B' and (resid 87 through 105 )	B	F	87 - 105	83 - 101
11	11	chain 'B' and (resid 106 through 125 )	B	F	106 - 125	102 - 121
12	12	chain 'B' and (resid 126 through 138 )	B	F	126 - 138	122 - 134
13	13	chain 'B' and (resid 139 through 154 )	B	F	139 - 154	135 - 150
14	14	chain 'C' and (resid 2 through 21 )	C	H	2 - 21	1 - 20
15	15	chain 'C' and (resid 22 through 31 )	C	H	22 - 31	21 - 30
16	16	chain 'C' and (resid 32 through 105 )	C	H	32 - 105	31 - 104
17	17	chain 'C' and (resid 106 through 126 )	C	H	106 - 126	105 - 125
18	18	chain 'C' and (resid 127 through 153 )	C	H	127 - 153	126 - 152
19	19	chain 'D' and (resid 2 through 20 )	D	J	2 - 20	1 - 19
20	20	chain 'D' and (resid 21 through 40 )	D	J	21 - 40	20 - 39
21	21	chain 'D' and (resid 41 through 105 )	D	J	41 - 105	40 - 104
22	22	chain 'D' and (resid 106 through 138 )	D	J	106 - 138	105 - 137
23	23	chain 'D' and (resid 139 through 154 )	D	J	139 - 154	138 - 153
24	24	chain 'E' and (resid 3 through 41 )	E	K	3 - 41	1 - 32
25	25	chain 'E' and (resid 42 through 78 )	E	K	42 - 78	33 - 69
26	26	chain 'E' and (resid 79 through 86 )	E	K	79 - 86	70 - 75
27	27	chain 'E' and (resid 87 through 125 )	E	K	87 - 125	76 - 114
28	28	chain 'E' and (resid 126 through 152 )	E	K	126 - 152	115 - 141
29	29	chain 'F' and (resid 2 through 77 )	F	M	2 - 77	1 - 70
30	30	chain 'F' and (resid 78 through 86 )	F	M	78 - 86	71 - 76
31	31	chain 'F' and (resid 87 through 125 )	F	M	87 - 125	77 - 115
32	32	chain 'F' and (resid 126 through 154 )	F	M	126 - 154	116 - 144
33	33	chain 'G' and (resid 2 through 20 )	G	O	2 - 20	1 - 19
34	34	chain 'G' and (resid 21 through 78 )	G	O	21 - 78	20 - 77
35	35	chain 'G' and (resid 79 through 86 )	G	O	79 - 86	78 - 85
36	36	chain 'G' and (resid 87 through 105 )	G	O	87 - 105	86 - 104
37	37	chain 'G' and (resid 106 through 125 )	G	O	106 - 125	105 - 124
38	38	chain 'G' and (resid 126 through 138 )	G	O	126 - 138	125 - 137
39	39	chain 'G' and (resid 139 through 154 )	G	O	139 - 154	138 - 153
40	40	chain 'H' and (resid 2 through 78 )	H	Q	2 - 78	1 - 77
41	41	chain 'H' and (resid 79 through 86 )	H	Q	79 - 86	78 - 85
42	42	chain 'H' and (resid 87 through 105 )	H	Q	87 - 105	86 - 104
43	43	chain 'H' and (resid 106 through 125 )	H	Q	106 - 125	105 - 124
44	44	chain 'H' and (resid 126 through 153 )	H	Q	126 - 153	125 - 152

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