PDB-7u5f: Crystal structure of guanylate kinase from Pseudomonas aeruginosa...

ID or keywords:

Entry

Database: PDB / ID: 7u5f

Title

Crystal structure of guanylate kinase from Pseudomonas aeruginosa PAO1 in complex with GMP

Components

Guanylate kinase

Keywords

TRANSFERASE / SSGCID / Guanylate kinase / Pseudomonas aeruginosa / GMP / ATP-binding / Nucleotide-binding / GMP kinase / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

guanylate kinase / GMP kinase activity / ATP binding / cytosol
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Funding support

United States, 1items

Citation

Journal: To be Published
Title: Crystal structure of guanylate kinase from Pseudomonas aeruginosa PAO1 in complex with GMP
Authors: Abendroth, J. / DeBouver, N.D. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.

History

Deposition	Mar 2, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 9, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	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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Download

PDBx/mmCIF format	7u5f.cif.gz	401.6 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	7u5f_validation.pdf.gz	1.6 MB	Display	wwPDB validaton report
Full document	7u5f_full_validation.pdf.gz	1.6 MB	Display
Data in XML	7u5f_validation.xml.gz	32.9 KB	Display
Data in CIF	7u5f_validation.cif.gz	47.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u5/7u5f ftp://data.pdbj.org/pub/pdb/validation_reports/u5/7u5f	HTTPS FTP

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Related structure data

Related structure data	2an9S S: Starting model for refinement
Similar structure data	7u5f-2 7s5e-1 7s5e-3 5fvd-1 6wct-1 7s5e-4 5c5y-2 4hld-d 4qg7-d 7s5e-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
Related items in Molecule of the Month	#104 - Aug 2008 Selenocysteine Synthase similarity (1) #151 - Jul 2012 Hypoxanthine-guanine phosphoribosyltransferase similarity (1)

Deposited unit

A: Guanylate kinase

B: Guanylate kinase

C: Guanylate kinase

D: Guanylate kinase

hetero molecules

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

1

A: Guanylate kinase

C: Guanylate kinase

hetero molecules

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

2

B: Guanylate kinase

D: Guanylate kinase

hetero molecules

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

Unit cell

Length a, b, c (Å)	46.500, 122.900, 149.010
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 2 through 20 or (resid 21...
d_2	ens_1	(chain "B" and (resid 2 through 20 or (resid 21...
d_3	ens_1	(chain "C" and (resid 2 through 20 or (resid 21...
d_4	ens_1	(chain "D" and (resid 2 through 41 or (resid 42...

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	SER	ALA	A	1 - 114
d_1	2	ens_1	SER	ALA	A	116 - 163
d_1	3	ens_1	ALA	ALA	A	165 - 196
d_1	4	ens_1	5GP	5GP	B
d_2	1	ens_1	SER	ALA	C	1 - 114
d_2	2	ens_1	SER	LEU	C	116 - 131
d_2	3	ens_1	SER	ALA	C	133 - 164
d_2	4	ens_1	ALA	ALA	C	166 - 197
d_2	5	ens_1	5GP	5GP	D
d_3	1	ens_1	SER	ALA	E	1 - 114
d_3	2	ens_1	SER	LEU	E	116 - 131
d_3	3	ens_1	SER	ALA	E	134 - 165
d_3	4	ens_1	ALA	ALA	E	167 - 198
d_3	5	ens_1	5GP	5GP	F
d_4	1	ens_1	SER	ALA	G	1 - 114
d_4	2	ens_1	SER	LEU	G	116 - 131
d_4	3	ens_1	SER	ALA	G	134 - 165
d_4	4	ens_1	ALA	ALA	G	167 - 198
d_4	5	ens_1	5GP	5GP	H

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.998944088743, 0.0235279907391, 0.039460628703), (-0.0264226035922, -0.99686987655, -0.0745137252167), (0.0375839538269, -0.0754776978852, 0.996438941198)	-2.71156554799, 1.22064267808, 0.192345569903
2	given	(-0.649461331551, -0.758970476672, 0.0465166030498), (-0.747222039801, 0.625677851077, -0.224023324472), (0.140922681125, -0.180252717626, -0.97347303801)	-32.7829638348, -7.67094737134, 63.5844554965
3	given	(0.634679688783, 0.76297149026, -0.122703698791), (0.766301032294, -0.600867401652, 0.227466686654), (0.0998219442346, -0.238396456944, -0.966024176077)	33.7644981688, 6.95482409216, 62.8874328443

#1: Protein	Guanylate kinase / GMP kinase Mass: 24017.996 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) (bacteria) Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1 Gene: gmk, PA5336 / Plasmid: Psaea.01463.a.AE1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9HTM2, guanylate kinase
#2: Chemical	ChemComp-5GP / GUANOSINE-5'-MONOPHOSPHATE Mass: 363.221 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₅O₈P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 430 / Source method: isolated from a natural source / Formula: H₂O
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: 2.22 Å³/Da / Density % sol: 44.7 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: Molecular Dimensions/Calibre Morpheus screen A4 (12.5% v/v PEG1000, 12.5% w/v PEG3350, 12.5% v/v MPD, 30 mM magnesium chloride, 30 mM calcium chloride, 100 mM MES/imidazole, pH 6.5) + 20 ...Details: Molecular Dimensions/Calibre Morpheus screen A4 (12.5% v/v PEG1000, 12.5% w/v PEG3350, 12.5% v/v MPD, 30 mM magnesium chloride, 30 mM calcium chloride, 100 mM MES/imidazole, pH 6.5) + 20 mg/mL PsaeA.01463.a.AE1.PW38943, tray 320331 a4, direct cryoprotection, puck avk9-3, 2022-02-03_aps21idf

Crystal

Density Matthews: 2.22 Å³/Da / Density % sol: 44.7 %

Crystal grow

Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: Molecular Dimensions/Calibre Morpheus screen A4 (12.5% v/v PEG1000, 12.5% w/v PEG3350, 12.5% v/v MPD, 30 mM magnesium chloride, 30 mM calcium chloride, 100 mM MES/imidazole, pH 6.5) + 20 ...

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Feb 3, 2022 / Details: Beryllium Lenses

Radiation

Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 2→50 Å / Num. obs: 58685 / % possible obs: 99.9 % / Redundancy: 6.1 % / B_iso Wilson estimate: 39.57 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.053 / R_rim(I) all: 0.058 / Χ²: 0.902 / Net I/σ(I): 20.85

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2-2.05	6.151	0.672	2.98	4267	0.893	0.736	100
2.05-2.11	6.162	0.529	3.75	4195	0.942	0.579	99.9
2.11-2.17	6.147	0.389	5.05	4028	0.961	0.425	100
2.17-2.24	6.174	0.322	5.96	3974	0.978	0.352	100
2.24-2.31	6.167	0.264	7.12	3817	0.982	0.289	100
2.31-2.39	6.165	0.215	8.55	3679	0.988	0.235	99.9
2.39-2.48	6.153	0.17	10.58	3627	0.992	0.186	99.9
2.48-2.58	6.165	0.139	12.82	3471	0.994	0.152	100
2.58-2.7	6.142	0.112	15.46	3286	0.995	0.123	100
2.7-2.83	6.142	0.088	19.1	3161	0.997	0.097	100
2.83-2.98	6.117	0.066	24.28	3042	0.998	0.072	100
2.98-3.16	6.102	0.05	30.55	2879	0.999	0.055	100
3.16-3.38	6.101	0.041	36.41	2709	0.999	0.045	99.9
3.38-3.65	6.059	0.033	42.23	2534	0.999	0.037	100
3.65-4	6.045	0.029	48.65	2333	0.999	0.032	99.9
4-4.47	6.014	0.026	53.38	2133	0.999	0.028	100
4.47-5.16	5.972	0.024	55.23	1914	1	0.026	99.9
5.16-6.32	5.88	0.026	52.62	1600	0.999	0.029	99.9
6.32-8.94	5.745	0.023	54.98	1296	1	0.026	99.9
8.94-50	5.12	0.022	57.02	740	0.999	0.024	96.9

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
PHENIX	1.20.1	refinement
PDB_EXTRACT	3.27	data extraction
MoRDa		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 2AN9 as per Morda

2an9

Resolution: 2→47.41 Å / SU ML: 0.2324 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.9069
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2273	2026	3.45 %	0
R_work	0.1856	56642	-	-
obs	0.1871	58668	99.9 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 43.39 Å²

Refinement step

Cycle: LAST / Resolution: 2→47.41 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6089	0	97	430	6616

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0067	6324
X-RAY DIFFRACTION	f_angle_d	0.8101	8597
X-RAY DIFFRACTION	f_chiral_restr	0.0545	972
X-RAY DIFFRACTION	f_plane_restr	0.0063	1177
X-RAY DIFFRACTION	f_dihedral_angle_d	12.9497	2319

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	0.753059056778
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	1.43351335308
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	1.10858504563

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 (%)
2-2.05	0.3392	146	0.2631	3962	X-RAY DIFFRACTION	99.95
2.05-2.11	0.2773	148	0.2326	3998	X-RAY DIFFRACTION	99.88
2.11-2.17	0.2264	160	0.2087	3955	X-RAY DIFFRACTION	100
2.17-2.24	0.2549	150	0.2054	4006	X-RAY DIFFRACTION	99.9
2.24-2.32	0.3019	132	0.2073	4012	X-RAY DIFFRACTION	99.93
2.32-2.41	0.2523	148	0.2025	3991	X-RAY DIFFRACTION	99.93
2.41-2.52	0.2525	143	0.1987	4016	X-RAY DIFFRACTION	99.98
2.52-2.65	0.2157	132	0.1963	4026	X-RAY DIFFRACTION	99.95
2.65-2.82	0.2406	156	0.2077	4014	X-RAY DIFFRACTION	99.98
2.82-3.04	0.2147	133	0.1945	4044	X-RAY DIFFRACTION	99.95
3.04-3.34	0.2291	155	0.1852	4074	X-RAY DIFFRACTION	99.95
3.34-3.83	0.2309	138	0.1695	4096	X-RAY DIFFRACTION	99.95
3.83-4.82	0.1694	138	0.1501	4127	X-RAY DIFFRACTION	99.95
4.82-47.41	0.2336	147	0.1857	4321	X-RAY DIFFRACTION	99.36

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	1.37608901616	-0.856197170122	2.25377591974	8.21483970089	-0.293163603162	4.39136188757	0.0800019571397	0.0360760187266	-0.22568694468	-0.538456546211	0.0190821031845	0.0579644258771	0.388104953211	-0.055085361877	-0.0476599957094	0.32540116202	0.00031204334595	0.0422107345949	0.273130429628	0.0219966549888	0.179749568558	-9.0593978186	-21.0701640372	17.8331854659
2	3.91279338587	0.300850312106	-1.29258669826	2.2355735285	-0.427033186858	4.51371431064	0.0145233918275	0.486557473684	-0.0884352700559	-0.379301181791	0.0399154063305	0.0452398746162	0.0832508032789	-0.451331791836	-0.0413926939756	0.298881187273	-0.0075338359613	0.00481256770599	0.274977953327	0.0111554165999	0.247371135596	-11.4021689829	-14.0294534306	7.70956838911
3	2.26521278639	-3.03906885741	-1.07679804463	5.53130141212	0.840406448395	0.7510229572	-0.2755008509	0.181809980845	-0.848882437213	-0.544473727661	-0.144815582358	-1.05531005198	0.348590039662	0.279882703442	0.290174561867	0.410720414478	-0.0537214895033	0.228892975776	0.656608197256	0.0774042842422	0.963102524602	11.2471478107	-14.4495674116	15.7035584038
4	5.06145313157	-6.5241335008	-1.45495614517	8.53838608781	2.26170038452	1.64207153595	0.21954667168	1.10639664908	-1.66768603628	-0.579506510131	-0.732433590805	-0.538892259069	0.12354549192	0.526303046062	0.320341768184	0.502511125522	0.113891808786	0.329743894413	0.658654164934	-0.0419859559669	1.0788828877	9.65132505588	-8.50610529098	9.22720860972
5	2.20105796136	1.06822646868	-2.27474867382	2.48788510073	-0.758277143335	3.49769546567	-0.132494599772	0.118294234275	-0.00601019799604	-0.050990496135	0.0222255674521	0.174967989475	0.0899834081418	-0.192354692258	0.100949780398	0.174363041201	0.00720272651334	-0.0346028577487	0.22169060751	-0.00804940472918	0.212970822807	-13.0885036032	-17.7663335408	29.8049582346
6	1.82013380053	2.01012017768	-1.56203042933	6.18409774049	2.61073684413	5.98646522132	-0.197307217497	0.120409481331	0.519200702834	-0.776801239625	0.0144655289201	0.470245674644	-0.502815701657	-0.35234367759	0.202416864509	0.34997949746	0.0222983674976	-0.0988551598977	0.301658485865	0.0217866441436	0.313144288751	4.63771638831	19.6171677434	19.1406063257
7	2.98942378532	0.802728563849	3.02870942642	0.311279006317	0.655547484381	3.75172195693	-1.17540175809	0.58993676152	1.06681218629	-1.4166718338	0.455956709279	1.13595822252	-1.18918005941	0.0399274479497	0.604798771942	0.913246334205	-0.193994419885	-0.347134120563	0.499905968302	0.164057493852	0.588859979751	5.38292562271	23.6870375209	8.60260742534
8	2.80991026541	1.91877959979	0.529959253649	1.53235722791	0.488521679622	1.43035379584	-1.06928016945	1.6657586021	0.165333088493	-1.44987694468	1.10526525921	0.0228705671368	-0.329994376023	0.549857315853	-0.00424244823714	0.856283766615	-0.391910458664	0.0211344896893	0.759708799003	-0.0118466240229	0.377084671014	10.2798394485	15.46117314	3.85049410291
9	6.41074245078	2.92398782843	2.14163565635	9.18219236823	2.44280342455	5.65654149442	-0.482978582921	0.223146368883	-0.0550546208076	-0.485991780005	0.372153688531	-0.114470206842	-0.0681961903736	0.0650019126836	0.0888483429638	0.303409519619	-0.0547194903218	0.0288202796569	0.273626957829	-0.0129611302477	0.195206094244	10.6261941637	12.1777122932	15.4779775692
10	1.92597717116	-2.0544425186	-2.36973831523	7.05638036985	1.49697001128	6.20758328759	-0.29904080333	-0.38607057501	-0.12254854273	-0.100215539616	0.147951664527	-0.0314950145181	0.132070116515	0.210722327656	0.102648126772	0.282856162143	0.0110717248816	-0.0199685270543	0.197062499763	0.0230430944037	0.209207911211	4.87103618036	11.3823503961	22.4238078989
11	5.10111759594	-3.14997880319	4.85388605295	1.93267389264	-2.98797909441	4.7826071859	-0.329382235954	0.530935865667	1.25337532024	-0.439052005268	-0.882836778908	0.222100102873	-0.908498839094	-0.492574226961	1.1293251276	0.61698675491	0.157460814968	-0.279169506335	0.598694760527	-0.0446081233687	1.06355419798	-13.8051756872	14.7813846564	15.5543534391
12	6.91505669362	-3.44087405928	4.55884460608	5.19825124772	-2.5292520874	7.55234749769	0.0143945692823	1.08056164291	1.19205062067	-1.12043618802	-0.557106199948	1.22488710813	-0.828114378057	-0.536251132996	0.508137231014	0.57355422188	0.094779153271	-0.209740486455	0.54157141347	0.0407069615288	0.71001306413	-11.8092590565	8.77029968072	10.2716141783
13	2.52929049529	2.2783675846	2.40432948305	4.89994963087	2.4909866244	4.58369449586	-0.362308230843	-0.175217309113	0.249664812322	0.0469306769848	-0.011524240267	0.601252860958	-0.261560350861	-0.21340474331	0.34103600205	0.338841473758	0.0446879089934	-0.0258112464445	0.225841717964	-0.00349331572515	0.27490645679	2.72944654234	15.0784257608	27.0958993051
14	7.693475096	4.0046328873	-0.62222345089	9.58680146292	0.225949374802	4.41222169782	0.259690813661	0.102000771744	0.664697002482	-0.997442725992	-0.402585565275	-0.758148057135	-0.156841528462	0.149250122482	0.112031937375	0.423430041176	0.110650847544	0.169725278265	0.325881000542	0.0944738448342	0.478077055032	27.9402705618	20.6155725163	36.6749079482
15	4.45664524174	-1.83715130232	1.92106234414	6.4632109928	1.98103685963	3.84367544666	-0.0467457332899	-0.359529547695	-0.155985618094	0.307639578895	-0.0626553825377	0.116490914928	0.258922966622	0.0535394879272	0.0713522473992	0.225251596313	-0.0317262813282	0.0340854208026	0.226111102959	-0.00551359496469	0.195230117242	-12.1771940577	-18.9285087335	48.889221009
16	4.73087099634	-1.69896638854	-3.07541927851	1.5854034879	1.79840611538	6.50587237868	-0.590120552282	-1.06712399563	-0.547415488871	0.469562423722	0.283813287406	-0.266953063808	0.749371185519	0.793041333527	0.341817474397	0.386893382305	0.0411370659167	0.0601753999713	0.434339768243	0.0212643061294	0.371770108553	-10.0132189992	-17.216568649	60.2196894594
17	3.73028064312	-0.0623070222941	-1.75317321727	3.52854885824	0.807618604716	3.57821980989	-0.00857914819715	-0.754200867473	0.383901280361	0.374865958791	0.0786522395091	-0.301530688084	-0.0869852733747	0.438444721693	-0.0680520161081	0.274349333583	-0.0068608947875	-0.0174437890203	0.41443023338	-0.103825986446	0.337327631898	-12.029864325	-7.61286263663	59.0335587518
18	3.37310001466	-0.571219225034	0.341096076324	6.81228048744	2.16213591506	3.28014105114	0.00230024653843	-0.00172843021978	0.356421445047	-0.0462019719638	-0.0883533190236	-0.200789677601	-0.332822102265	0.0967616976896	0.0823835828263	0.203902041741	-0.0205123692695	0.0393807212271	0.283632399877	-0.014268552009	0.309593177297	-19.3717559903	-10.3421431106	45.8458823814
19	3.89036405195	1.49109908243	-0.694177546668	0.711136525455	0.816210610091	8.97406359435	0.685479629482	-0.810939993207	-1.10811648004	1.29000859938	0.137272197975	0.818887439127	0.189006502973	-0.333908452869	-0.311733465513	0.734746015393	-0.044224249551	0.280289721498	0.642435937119	0.188570298988	0.880780908673	-28.4359534061	-29.5535247698	54.3028860387
20	2.95820900908	-0.221573704587	-1.20300840964	3.07208768061	0.454354392985	2.65809802842	0.0302026391117	-0.183614160845	-0.0205614588329	0.247938450277	-0.109376677839	0.536090060883	0.0701649115362	-0.156953458484	0.0453970810473	0.245159171347	-0.032435980283	0.0323463293437	0.255504319085	-0.0163586837644	0.273129535777	-20.3547442481	-20.4982283346	44.2592586061
21	6.02490899457	0.0271946138161	-2.70572949114	3.8224919357	-0.814670084865	5.50071142333	0.490032083923	-0.659709867703	0.375696533616	0.609649505587	-0.319816736073	-0.49717587901	-0.443113712008	0.597518585038	-0.196098826228	0.396912309691	-0.0624438302673	-0.06492834069	0.362328720582	-0.00920407633527	0.457801812715	2.82152429115	-6.89072167697	29.317703502
22	8.66567709233	-1.79254810641	1.6582539309	3.83888012172	-0.93611914539	8.27327930378	-0.0494184812296	-0.278116543565	0.169825268271	-0.0232589948257	-0.263477042862	-0.0249571142937	-0.490642638129	-0.268020929133	0.318887415153	0.36632504101	0.0147931557699	-0.0169588657873	0.216361001995	0.0210758649525	0.195944237444	14.3468831489	14.2999064997	49.8417275467
23	6.70195195631	4.5243524441	-2.76799733462	7.64538091982	-3.40161368767	1.91419867512	0.434519262528	0.00430664165085	0.711837664122	0.551468912837	-0.0680893521984	1.0065607492	-0.598318427194	-0.514111034437	-0.353538373502	0.438687083266	0.0761000540381	0.0337993657182	0.300256424875	-0.0171929044151	0.348727566343	4.72113596961	19.2143246811	49.7430822471
24	3.6543085944	-0.904861255261	0.976444562704	2.27637202958	0.116738392043	4.32221857477	-0.0633039736399	-0.316479930033	-0.0678338978288	0.264853464581	-0.0336312265066	0.0777044117878	0.156271355227	-0.20815722171	0.0773419270487	0.311079283161	-0.0313832793536	-0.012511647041	0.233714872024	0.0218139933003	0.26730424702	14.3381429228	7.72694642996	59.5719618714
25	5.24290234521	1.1670739652	0.4620189052	4.74785994674	0.184769360159	3.34927349972	-0.0441066331326	-0.00961080384539	-0.303116482577	-0.709111656021	-0.0224359019007	-0.0363007836036	0.0842697401937	-0.106793053711	0.0249785352237	0.364238655994	0.0432009705138	0.0121019873934	0.22951573155	-0.0295588633322	0.204760457932	17.5910359519	13.3981694732	43.7295963084
26	6.09658297255	-0.211966844196	0.391263987916	6.86581915676	-0.684419814609	1.93881342334	0.0994616429753	-0.433738254385	0.784526199912	1.4549812762	-0.0754602544924	-0.184715103188	-0.784764327985	-0.25032719655	-0.0526914668019	0.60977035829	-0.0298375935971	-0.020803480236	0.391209759515	-0.0605038049077	0.668896949118	27.9406965242	28.7250050429	54.1720179106
27	5.3173647001	-0.0113657525472	-0.638568414473	5.59682690392	-1.27140322047	4.35061603476	0.0961084224368	-0.571954865578	0.379572054232	1.02155916326	-0.264080853963	-0.902113912783	-0.204724985481	0.661089508389	0.0752635142588	0.381610371314	0.0179718066789	-0.0859633359597	0.388457317104	0.0588490910562	0.537082982368	30.719065138	18.0877692232	52.0916530943
28	4.04227980455	-0.158783778281	2.87723067259	0.907174470561	0.53407477469	5.46536782655	0.169878436964	-0.0215419946854	0.159998593173	-0.394101246416	-0.228230099272	0.068614949679	-0.215521463456	-0.263157004331	0.0503265806341	0.352446195044	0.0557694173734	0.0242587917652	0.235518413646	-0.00385501857302	0.215977240116	12.2578041652	20.4472976328	40.3584892172
29	5.03896220875	1.38815661497	-0.341557638619	6.34740058935	2.27892885155	6.91140985598	0.366504037887	-0.874143598974	-0.120045319188	0.928462157238	-0.60193013302	0.748534465917	0.982198371992	-1.0295710823	0.269243219001	0.401303090805	-0.0765666903947	0.127370954025	0.38934607611	-0.0283970528314	0.393315210821	-4.92682124114	5.77571625533	29.7716192249

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 32 )	A	A	2 - 32	1 - 31
2	2	chain 'A' and (resid 33 through 122 )	A	A	33 - 122	32 - 121
3	3	chain 'A' and (resid 123 through 139 )	A	A	123 - 139	122 - 132
4	4	chain 'A' and (resid 140 through 152 )	A	A	140 - 152	133 - 145
5	5	chain 'A' and (resid 153 through 204 )	A	A	153 - 204	146 - 197
6	6	chain 'B' and (resid 2 through 26 )	B	C	2 - 26	1 - 25
7	7	chain 'B' and (resid 27 through 46 )	B	C	27 - 46	26 - 45
8	8	chain 'B' and (resid 47 through 91 )	B	C	47 - 91	46 - 90
9	9	chain 'B' and (resid 92 through 111 )	B	C	92 - 111	91 - 110
10	10	chain 'B' and (resid 112 through 124 )	B	C	112 - 124	111 - 123
11	11	chain 'B' and (resid 125 through 139 )	B	C	125 - 139	124 - 133
12	12	chain 'B' and (resid 140 through 152 )	B	C	140 - 152	134 - 146
13	13	chain 'B' and (resid 153 through 185 )	B	C	153 - 185	147 - 179
14	14	chain 'B' and (resid 186 through 204 )	B	C	186 - 204	180 - 198
15	15	chain 'C' and (resid 2 through 26 )	C	E	2 - 26	1 - 25
16	16	chain 'C' and (resid 27 through 46 )	C	E	27 - 46	26 - 45
17	17	chain 'C' and (resid 47 through 101 )	C	E	47 - 101	46 - 100
18	18	chain 'C' and (resid 102 through 124 )	C	E	102 - 124	101 - 123
19	19	chain 'C' and (resid 125 through 139 )	C	E	125 - 139	124 - 134
20	20	chain 'C' and (resid 140 through 185 )	C	E	140 - 185	135 - 180
21	21	chain 'C' and (resid 186 through 203 )	C	E	186 - 203	181 - 198
22	22	chain 'D' and (resid 2 through 17 )	D	G	2 - 17	1 - 16
23	23	chain 'D' and (resid 18 through 32 )	D	G	18 - 32	17 - 31
24	24	chain 'D' and (resid 33 through 111 )	D	G	33 - 111	32 - 110
25	25	chain 'D' and (resid 112 through 124 )	D	G	112 - 124	111 - 123
26	26	chain 'D' and (resid 125 through 139 )	D	G	125 - 139	124 - 134
27	27	chain 'D' and (resid 140 through 159 )	D	G	140 - 159	135 - 154
28	28	chain 'D' and (resid 160 through 185 )	D	G	160 - 185	155 - 180
29	29	chain 'D' and (resid 186 through 204 )	D	G	186 - 204	181 - 199

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