PDB-7nmj: Crystal structure of Polyphosphate Kinase 2 from Deinococcus radi...

ID or keywords:

Entry

Database: PDB / ID: 7nmj

Title

Crystal structure of Polyphosphate Kinase 2 from Deinococcus radiodurans in complex with ADP

Components

PPK2 domain-containing protein

Keywords

TRANSFERASE /

Polyphosphate /

ATP /

ADP /

kinase

Function / homology

Function and homology information

polyphosphate kinase activity / polyphosphate metabolic process
Similarity search - Function

Biological species

Deinococcus radiodurans (radioresistant)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.08 Å

Authors

Silva, S.T.N. / Romao, C.

Funding support

Portugal, 1items

Citation

Journal: To Be Published
Title: Crystal structure of Polyphosphate Kinase 2 from Deinococcus radiodurans in complex with ADP
Authors: Silva, S.T.N. / Romao, C.

History

Deposition	Feb 23, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 7, 2021	Provider: repository / Type: Initial release
Revision 1.1	Dec 8, 2021	Group: Database references / Derived calculations Category: citation / citation_author ...citation / citation_author / database_2 / pdbx_struct_assembly / pdbx_struct_assembly_gen Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7nmj.cif.gz	697.2 KB	Display	PDBx/mmCIF format
PDB format	pdb7nmj.ent.gz	529.4 KB	Display	PDB format
PDBx/mmJSON format	7nmj.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/nm/7nmj ftp://data.pdbj.org/pub/pdb/validation_reports/nm/7nmj	HTTPS FTP

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Related structure data

Related structure data	7bmmS S: Starting model for refinement
Similar structure data	3icw-d 2ghr-d 4ir0-d 2vdj-d 6i8w-1 6ldh-d 5yta-2 6qf9-2 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 - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: PPK2 domain-containing protein

B: PPK2 domain-containing protein

C: PPK2 domain-containing protein

D: PPK2 domain-containing protein

hetero molecules

125 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: PPK2 domain-containing protein

D: PPK2 domain-containing protein

hetero molecules

defined by author
Evidence: gel filtration
62.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: PPK2 domain-containing protein

C: PPK2 domain-containing protein

hetero molecules

defined by author
62.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	88.784, 78.849, 112.139
Angle α, β, γ (deg.)	90.000, 109.392, 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

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 2 through 11 or resid 13...
d_2	ens_1	(chain "B" and (resid 2 through 11 or resid 13...
d_3	ens_1	(chain "C" and (resid 2 through 11 or resid 13...
d_4	ens_1	(chain "D" and (resid 2 through 11 or resid 13...

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	ASP	GLY	A	2 - 11
d_1	2	ens_1	ARG	ILE	A	13 - 149
d_1	3	ens_1	HIS	PRO	A	151 - 172
d_1	4	ens_1	GLU	SER	A	174 - 261
d_1	5	ens_1	VAL	ILE	A	263 - 265
d_2	1	ens_1	ASP	GLY	D	2 - 11
d_2	2	ens_1	ARG	ILE	D	13 - 149
d_2	3	ens_1	HIS	PRO	D	151 - 172
d_2	4	ens_1	GLU	SER	D	174 - 261
d_2	5	ens_1	VAL	ILE	D	263 - 265
d_3	1	ens_1	ASP	GLY	H	2 - 11
d_3	2	ens_1	ARG	ILE	H	13 - 149
d_3	3	ens_1	HIS	PRO	H	151 - 172
d_3	4	ens_1	GLU	SER	H	174 - 261
d_3	5	ens_1	VAL	ILE	H	263 - 265
d_4	1	ens_1	ASP	GLY	K	2 - 11
d_4	2	ens_1	ARG	ILE	K	13 - 149
d_4	3	ens_1	HIS	PRO	K	151 - 172
d_4	4	ens_1	GLU	SER	K	174 - 261
d_4	5	ens_1	VAL	ILE	K	263 - 265

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.999986431971, -0.000173679867679, -0.00520631432498), (0.000195100777789, -0.999991517676, -0.00411418420952), (-0.00520555561237, -0.00411514414413, 0.999977983647)	7.47530174061, 30.9076226955, 0.13571676569
2	given	(-0.978464964034, 0.206270646392, -0.0076638498982), (0.206190206687, 0.978459552953, 0.0101243223043), (0.00958711765128, 0.00832608386483, -0.999919378501)	4.42630161546, -0.912699131138, 61.2877437594
3	given	(0.978221100299, -0.20698696831, 0.0154878623399), (-0.206920158022, -0.978340544699, -0.00581608136775), (0.0163562567276, 0.00248466259219, -0.999863140294)	2.69276062446, 31.5285225518, 61.2143687627

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Protein , 1 types, 4 molecules ABCD

#1: Protein	PPK2 domain-containing protein Mass: 30549.445 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422) (radioresistant) Strain: ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422 Gene: DR_0132 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9RY20

#1: Protein

PPK2 domain-containing protein

Mass: 30549.445 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422) (radioresistant)
Strain: ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422
Gene: DR_0132 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9RY20

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Non-polymers , 5 types, 318 molecules

#2: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine diphosphate Mass: 427.201 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: C₃H₈O₃
#4: Chemical	ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO₄ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 308 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	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: 3.03 Å³/Da / Density % sol: 59.4 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion Details: 0,04 M potassium phosphate 2% PEG 8K 8% glycerol Soaking with ADP

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.9999 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Aug 6, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9999 Å / Relative weight: 1
Reflection	Resolution: 2.08→63.22 Å / Num. obs: 35023 / % possible obs: 84.9 % / Redundancy: 3 % / B_iso Wilson estimate: 16.54 Å² / CC_1/2: 0.981 / R_merge(I) obs: 0.165 / R_pim(I) all: 0.16 / R_rim(I) all: 0.23 / Net I/σ(I): 3.1
Reflection shell	Resolution: 2.08→2.44 Å / Redundancy: 2.7 % / R_merge(I) obs: 0.47 / Mean I/σ(I) obs: 1.7 / Num. unique obs: 1752 / CC_1/2: 0.701 / R_pim(I) all: 0.37 / % possible all: 59.7

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Processing

Software

Name	Version	Classification
PHENIX	1.19_4092	refinement
autoPROC		data reduction
autoPROC		data scaling
PHASER		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7bmm

7bmm

Resolution: 2.08→63.22 Å / SU ML: 0.2399 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 25.3197
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2477	1708	4.88 %
R_work	0.187	33313	-
obs	0.19	35021	39.86 %

Solvent computation

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

Displacement parameters

B_iso mean: 26.98 Å²

Refinement step

Cycle: LAST / Resolution: 2.08→63.22 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8632	0	180	308	9120

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	9040
X-RAY DIFFRACTION	f_angle_d	0.7095	12274
X-RAY DIFFRACTION	f_chiral_restr	0.0413	1294
X-RAY DIFFRACTION	f_plane_restr	0.004	1572
X-RAY DIFFRACTION	f_dihedral_angle_d	12.7356	3394

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.360895538574
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	0.627341999957
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	0.611201923957

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 (%)
2.08-2.14	0.4428	7	0.252	111	X-RAY DIFFRACTION	1.64
2.14-2.21	0.3891	13	0.2643	235	X-RAY DIFFRACTION	3.43
2.21-2.29	0.3352	9	0.2715	240	X-RAY DIFFRACTION	3.42
2.29-2.38	0.2927	27	0.2554	657	X-RAY DIFFRACTION	9.4
2.38-2.49	0.2963	51	0.2381	885	X-RAY DIFFRACTION	12.85
2.49-2.62	0.2799	51	0.2525	1311	X-RAY DIFFRACTION	18.66
2.62-2.78	0.2873	144	0.2692	2766	X-RAY DIFFRACTION	39.93
2.78-3	0.3175	234	0.2443	4010	X-RAY DIFFRACTION	58.26
3-3.3	0.267	236	0.1945	4665	X-RAY DIFFRACTION	66.63
3.3-3.78	0.2637	244	0.1638	5372	X-RAY DIFFRACTION	76.63
3.78-4.76	0.2061	331	0.1478	6233	X-RAY DIFFRACTION	89.05
4.76-63.22	0.2155	361	0.1875	6828	X-RAY DIFFRACTION	95.73

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	0.142497169842	0.0212910423966	0.0568306553193	0.0444075928333	-0.0235520366193	0.0457171046045	0.0960959577263	0.112204797469	-0.0441842694724	-0.0753151213304	-0.0637211889944	-0.0482503440311	0.0199363468622	0.022999980951	-0.0540310788962	0.116723748877	0.0890869092025	0.00404981529034	0.0840764765264	0.00967295969646	0.248356321393	27.4201426368	-13.9134123483	40.4140256838
2	0.967372344797	-0.473194407981	0.549698412867	0.596901540892	-0.0785350404299	1.13747372285	0.13764112523	0.232999317102	0.339171493647	-0.154150316061	-0.103912900461	-0.0448041974148	0.00627138121746	0.222884940867	-0.00529620385578	0.118405804831	0.0318920759574	0.0250602247809	0.142973076011	0.0247588365574	0.440567291137	28.1044330451	2.47211647886	30.8339165404
3	3.01819606877	0.204076190813	-0.882571833683	0.156771740397	-0.110768574255	0.275817427989	0.113703575608	-0.142389946178	0.0431434288918	-0.0931075341357	-0.0147911953283	0.0503298806112	0.0252972167037	0.0732881621332	-0.0675481148584	0.0980371413565	0.0374793587197	0.00900637631085	0.0877687443331	0.0196473443945	0.302172498051	18.715874585	9.1558660212	34.6808086081
4	0.656353334008	-0.28375819034	-0.16960182614	0.259230049025	0.0701274807876	0.206733391289	0.0482630200365	0.0702374193404	0.10187433856	-0.0401262591853	-0.0473580731244	-0.188114696089	-0.079316982853	0.00814587253234	-0.12890985431	0.127773271063	0.0539644263087	0.0104703931635	0.0671163931913	0.00251586819798	0.246253640351	7.58192653716	6.0570890859	34.0610549748
5	0.612037390775	-0.327988134351	0.557679417609	0.494125446849	-0.202050165943	1.57636758539	0.134798464819	0.0653505842909	-0.0492750766732	-0.127558741885	-0.0271641082334	0.100110898062	0.16442477931	-0.155624271972	-0.0517101317003	0.0900541142756	0.00165669982726	-0.0374045843868	0.0602765790295	0.00848216812633	0.217847080601	9.58321225863	-5.29609862769	40.0133807746
6	0.0533267605605	0.220166683958	0.308166107212	5.72444119305	1.87790095433	1.85948410474	-0.0179284337428	0.0390333738025	0.0331010441441	0.152392005631	0.0270117864504	0.0878119266016	0.0477480680992	-0.00168712319213	-0.028060653908	0.142824546036	-0.0128793773489	-0.0797318858264	0.128334186389	0.0780519355556	0.406322813497	28.4814754287	7.52329007337	56.2343880689
7	0.260970765547	-0.147347870817	0.152965873339	0.310967396803	-0.0658044134887	0.35221561162	-0.0685552589474	-0.022400100117	0.0565072207051	0.0774628359786	0.0010912068113	-0.0206526553216	-0.082109146408	0.010435789858	-0.177674883521	0.0527463649879	0.00739503766808	-0.0554403264479	-0.0121233861027	0.0149186838964	0.143867741597	15.9862806771	-6.51624574275	51.7360584823
8	1.18276957573	0.236587868379	0.062120878668	0.472983723965	0.188016625678	0.0919146431798	0.16975628453	0.386262192444	0.10419899039	-0.304801509179	-0.0590277577969	-0.0919620809937	0.00840374885013	0.0467337912957	0.214642831689	0.261915499147	0.0912915594015	0.128983466199	0.134465240194	0.0204508271722	0.261932837873	26.6014092858	-0.0249869099587	23.4995997428
9	0.378021789822	0.287530771212	-0.491067818317	1.29404972466	0.0182716158779	0.778870986105	0.0502023429115	0.121807795127	0.149276477425	-0.00693196506646	-0.0211376274983	0.273975413888	-0.289057331594	-0.129319514259	-0.145060325853	0.24295829072	0.0421915543883	-0.0148680534537	0.114137825463	0.0814379377205	0.33868008524	-20.5200571131	44.6779106643	40.3966127716
10	2.24326817765	-0.0259464224009	-1.11280060297	0.21688690296	0.238230963335	3.15816902394	0.156515905541	0.496816517951	-0.242352021308	-0.111384752641	-0.0457791855716	0.158209023702	0.0320933736403	-0.520306234728	-0.0476192844237	0.219910392252	0.0445060347032	-0.16146261597	0.22790856745	-0.0296301471174	0.407380600632	-25.6962540405	28.2063248591	25.9222613686
11	0.407860869652	-0.282177068978	0.0144678925913	0.256149729509	-0.046976940758	0.0732200581383	0.0156172201697	0.0494573972652	-0.0199981353359	-0.0134189064185	-0.0418044994079	0.0508106569898	-0.0395980441881	-0.0246070221275	0.000524539972122	0.0807224118455	0.0553704192728	-0.101056732062	0.0465820450846	0.0124084816551	0.250603765754	-5.36555911582	30.0270408426	37.3441210116
12	0.54659365582	0.934294449957	-0.0400187149764	2.06479612605	-0.628272234431	0.867893468322	0.0858480226734	-0.00307532370441	-0.0162538410953	0.031472305051	0.0501541203264	0.0710631808069	0.0181434447803	-0.0676253366814	-0.00139764072214	0.148172694758	-0.0386442308542	0.0708719362227	0.0701473170261	-0.00687097850969	0.27708007189	-21.9212986209	23.2276174764	55.9481409519
13	0.110348669358	-0.0618023694196	0.028361740712	0.255890104845	0.0724305977272	0.0376411573764	0.034681050934	0.0465408124597	0.0467744492361	-0.0806220182191	-0.0489610384178	-0.0415601944365	0.0205139920094	0.00988799355473	-0.143289914204	0.0910117510919	0.0051490789381	-0.0809511878345	-0.00076113209685	0.0905110280911	0.173211394942	-15.3868391344	36.2928812483	41.7913721317
14	1.42555811777	1.67536847206	0.475233070455	3.78459385935	2.88879561445	3.14853092893	-0.104128679891	0.614968116808	-0.154709289524	-0.871245348611	0.0735797090462	0.206594881186	-0.0537017444674	0.149364864022	-0.189044474647	0.724641788607	0.158217531643	-0.249041848783	0.56857400797	0.0262670480091	0.429665780558	-17.8142719692	20.3962935425	2.22035904519
15	1.2985478404	-0.431697050953	0.601541054648	1.04956752033	-0.190944166593	0.805162974383	-0.146290360422	0.225597562578	-0.47870148865	-0.0651736937369	0.0404845963324	0.187723612677	0.248573526774	-0.101243255738	0.0976418899098	0.308817321516	-0.0534304695991	-0.0193992786015	0.199350052556	-0.119655539022	0.403280012521	-26.0362006068	-8.36596397906	21.0999709069
16	2.01353017277	-0.944852735705	1.05593580945	0.974995704162	-0.46756838144	3.07822306799	0.0836415552626	0.0739064775711	-0.19421580758	-0.0728555089491	-0.111813312993	0.44991217799	0.0641477576812	-0.341955647206	0.0741681762377	0.159322997007	0.0252884967645	0.0106552958431	0.0942314326474	-0.0432952061749	0.405177104593	-27.7997322352	8.65310653419	35.5782920659
17	1.37120354951	-0.0544205594291	0.045311713046	1.26221578205	0.523943128545	1.02245096985	-0.0377780269309	0.322786509607	-0.1910496424	-0.455595675377	-0.060857659563	0.0727363788471	-0.103996878708	-0.0589430388945	0.0331987210408	0.256475295865	-0.038190871906	-0.0275292083494	0.102364398094	-0.0596730930739	0.185627053227	-16.9256435074	6.27952210583	24.7968534615
18	1.40165037842	-0.332269368692	-0.731373306925	0.496025591197	0.244149558985	0.542754505595	-0.0743239833187	0.0756739878634	-0.105016164995	-0.121315911631	-0.0607211282196	0.135583619239	0.024154252344	-0.0111684626828	0.0524621373233	0.199277829136	0.0239105319336	-0.0971953698811	0.0814438249508	0.035392852915	0.178665966448	-6.15831411339	9.08739399352	27.0668830688
19	1.23751750207	-0.0700574806393	0.0755181959702	0.951400462821	-0.145516880776	1.07423679862	0.0473326557309	0.311353260554	-0.310406947821	-0.171075097863	-0.0306538825805	0.0240408632806	0.123530339087	0.0797579965312	0.0251017073115	0.183353256822	0.0503554052872	-0.050837780264	0.11731635312	-0.074652942563	0.21112960432	-6.3693141131	-3.64427095587	21.2821395708
20	8.86282649911	-2.84245704349	-3.2575130157	2.35064005329	-1.18384315021	4.64820836127	0.654133869538	-0.0590332539741	1.51449592224	0.133165816682	0.00126694501523	-0.341115011653	-1.64770375967	-0.1139916922	-0.627861658935	1.02413284458	0.0464084537804	0.174713067383	0.544473814133	-0.0302700321488	0.426934857347	-21.9072440968	12.530239393	6.11720407933
21	1.7887163082	-0.12774301942	-0.199166864186	1.42015514829	0.479372304658	2.02882523873	-0.00722870466874	0.416182527288	-0.158436105671	-0.343056917421	0.0234388066012	0.0683080854829	0.0572049087137	-0.0702008775284	-0.037258783167	0.223521855904	-0.0339358972149	-0.0755636021039	0.136766874268	-0.03583601222	0.194479551865	-19.4106304725	-1.55467865045	20.0805668759
22	0.544080933877	0.45247761026	0.111467983773	1.07225290235	0.230007979839	0.907003027886	0.112597426858	-0.105110819904	0.148257876842	0.284861317545	-0.156184399073	0.0730183988181	-0.0986343939043	-0.0114803225337	0.0332840697455	0.192572285567	-0.0326001754836	0.0983719280538	0.0693107970784	0.0218110676346	0.296513261989	-17.81697424	15.0353861243	59.5209733146
23	2.63507772966	-0.428569411296	-1.15195435919	0.0768604886608	0.28045807023	1.72366231793	-0.0332161320815	0.403595739319	0.29408150431	-0.0983367966613	-0.0816948367393	-0.349133268035	-0.219819257824	0.14634054227	0.0335295302364	0.283576190799	-0.102176410037	0.103450642599	0.244732889104	0.0607024235817	0.374315860199	33.1570688435	39.192753999	21.1445228344
24	1.07864931508	-0.674466590204	-0.281729179915	0.990206479517	0.000637744956331	0.849779050087	0.0426629803567	0.0624683068936	0.22474381759	-0.0705356318553	-0.0644553349375	-0.362316703222	0.0687783426725	0.198792570827	0.144436195454	0.18119487824	0.0636995450921	-0.0670242781393	0.12094011792	0.0706152958295	0.366811831081	35.1512257891	22.0389201459	35.5962172001
25	0.502084707714	-0.033803121889	-0.028129676139	0.640539574955	-0.612025929627	0.667056735245	0.000892513720685	0.0873374630574	-0.14975308195	-0.16404252877	-0.156114525215	-0.148849074797	-0.0371767013914	0.024170027309	-0.0921276082454	0.174830453837	0.0205744669104	-0.0070920400292	0.0423965458702	-0.0494903296725	0.238502919846	17.0105478741	22.5710658797	26.3793899684
26	2.16065241804	0.225735334262	-0.166559394307	0.704299833643	-0.627083971529	1.9898975181	0.106270618855	0.295819113327	0.0245859830675	-0.238388720817	-0.0392030340005	-0.108763743175	-0.0560913705709	0.12465388859	-0.0235868570569	0.221204158537	0.0052860522071	-0.0634451056367	0.0834654834576	-0.0353030270392	0.221322205751	17.6426540083	31.8774847215	18.0225996278
27	0.998014135939	-1.48525905685	-0.731961567132	6.80355018576	-1.43459770492	1.9242554843	0.7023264619	0.0190271328033	-1.09970025035	0.186599921418	-0.148083401287	0.432970997469	1.44889575941	-0.188792822453	-0.565738299288	0.967888155326	-0.133050487337	-0.389743924574	0.576424242777	0.104691351842	0.796697495185	24.1537726458	18.8163203612	5.54881358617
28	1.53998152936	0.102154142806	0.457273475567	1.01879068906	0.470444224214	0.347977529117	0.154196225904	0.292317388279	-0.00101258045619	-0.273220454904	0.0539220030356	-0.108014808104	-0.0442691566429	0.0161943996636	-0.0194522203403	0.266624892293	-0.014598461455	0.0132759596826	0.126119624816	0.0724930529909	0.212821489234	27.7332290494	33.1120549487	22.6984552542
29	0.847094314507	-0.46497442585	0.299760598582	2.6706063068	-0.76105527331	1.26409598481	0.24753546888	-0.250563818121	-0.0288248548583	0.532105766745	-0.12899412231	0.287263804707	0.0938123385345	-0.0244259412992	-0.118955884858	0.294566721363	-0.0699745074185	-0.0162103650535	0.101060374867	-0.0350129207078	0.139597269308	24.7353628769	15.7414346855	59.4693325064

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 1 through 28 )	A	A	1 - 28	1 - 28
2	2	chain 'A' and (resid 29 through 76 )	A	A	29 - 76	29 - 76
3	3	chain 'A' and (resid 77 through 95 )	A	A	77 - 95	77 - 95
4	4	chain 'A' and (resid 96 through 121 )	A	A	96 - 121	96 - 121
5	5	chain 'A' and (resid 122 through 171 )	A	A	122 - 171	122 - 171
6	6	chain 'A' and (resid 172 through 195 )	A	A	172 - 195	172 - 195
7	7	chain 'A' and (resid 196 through 216 )	A	A	196 - 216	196 - 216
8	8	chain 'A' and (resid 217 through 266 )	A	A	217 - 266	217 - 266
9	9	chain 'B' and (resid 1 through 28 )	B	D	1 - 28	1 - 28
10	10	chain 'B' and (resid 29 through 53 )	B	D	29 - 53	29 - 53
11	11	chain 'B' and (resid 54 through 171 )	B	D	54 - 171	54 - 171
12	12	chain 'B' and (resid 172 through 193 )	B	D	172 - 193	172 - 193
13	13	chain 'B' and (resid 194 through 249 )	B	D	194 - 249	194 - 249
14	14	chain 'B' and (resid 250 through 266 )	B	D	250 - 266	250 - 266
15	15	chain 'C' and (resid 1 through 28 )	C	H	1 - 28	1 - 28
16	16	chain 'C' and (resid 29 through 53 )	C	H	29 - 53	29 - 53
17	17	chain 'C' and (resid 54 through 76 )	C	H	54 - 76	54 - 76
18	18	chain 'C' and (resid 77 through 121 )	C	H	77 - 121	77 - 121
19	19	chain 'C' and (resid 122 through 171 )	C	H	122 - 171	122 - 171
20	20	chain 'C' and (resid 172 through 195 )	C	H	172 - 195	172 - 195
21	21	chain 'C' and (resid 196 through 249 )	C	H	196 - 249	196 - 249
22	22	chain 'C' and (resid 250 through 266 )	C	H	250 - 266	250 - 266
23	23	chain 'D' and (resid 1 through 28 )	D	K	1 - 28	1 - 28
24	24	chain 'D' and (resid 29 through 53 )	D	K	29 - 53	29 - 53
25	25	chain 'D' and (resid 54 through 121 )	D	K	54 - 121	54 - 121
26	26	chain 'D' and (resid 122 through 184 )	D	K	122 - 184	122 - 184
27	27	chain 'D' and (resid 185 through 202 )	D	K	185 - 202	185 - 202
28	28	chain 'D' and (resid 203 through 249 )	D	K	203 - 249	203 - 249
29	29	chain 'D' and (resid 250 through 266 )	D	K	250 - 266	250 - 266

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