PDB-6v9a: Agrobacterium tumefaciens ADP-Glucose pyrophosphorylase-S72D

Basic information

• Entry: Database: PDB / ID: 6v9a
• Title: Agrobacterium tumefaciens ADP-Glucose pyrophosphorylase-S72D
• Components: Glucose-1-phosphate adenylyltransferase
• Keywords: TRANSFERASE / Allosteric regulation / Fructose 6-phosphate / Glycogen synthesis / enzyme structure

Function / homology

Function:

glucose-1-phosphate adenylyltransferase / glucose-1-phosphate adenylyltransferase activity / glycogen biosynthetic process / ATP binding

Domain/homology:

Glucose-1-phosphate adenylyltransferase GlgC, bacterial / ADP-glucose pyrophosphorylase, conserved site / Glucose-1-phosphate adenylyltransferase / ADP-glucose pyrophosphorylase signature 1. / ADP-glucose pyrophosphorylase signature 2. / ADP-glucose pyrophosphorylase signature 3. / Nucleotidyl transferase domain / Nucleotidyl transferase / Trimeric LpxA-like superfamily / Nucleotide-diphospho-sugar transferases

Component:

CITRIC ACID / Glucose-1-phosphate adenylyltransferase

• Biological species: Agrobacterium fabrum (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
• Authors: Zheng, Y. / Alghamdi, M.A. / Ballicora, M.A. / Liu, D.

Funding support

United States, 1items

Organization	Grant number	Country
National Science Foundation (NSF, United States)		United States

• Citation: Journal: Protein Sci. / Year: 2022; Title: Site-directed mutagenesis of Serine-72 reveals the location of the fructose 6-phosphate regulatory site of the Agrobacterium tumefaciens ADP-glucose pyrophosphorylase.; Authors: Alghamdi, M.A. / Hussien, R.A. / Zheng, Y. / Patel, H.P. / Asencion Diez, M.D. / A Iglesias, A. / Liu, D. / Ballicora, M.A.

History

Deposition	Dec 13, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 16, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jul 6, 2022	Group: Advisory / Database references Category: citation / citation_author / database_2 / pdbx_unobs_or_zero_occ_atoms Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2	Oct 11, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Assembly

Deposited unit

H: Glucose-1-phosphate adenylyltransferase

A: Glucose-1-phosphate adenylyltransferase

B: Glucose-1-phosphate adenylyltransferase

C: Glucose-1-phosphate adenylyltransferase

D: Glucose-1-phosphate adenylyltransferase

E: Glucose-1-phosphate adenylyltransferase

F: Glucose-1-phosphate adenylyltransferase

G: Glucose-1-phosphate adenylyltransferase

I: Glucose-1-phosphate adenylyltransferase

J: Glucose-1-phosphate adenylyltransferase

K: Glucose-1-phosphate adenylyltransferase

L: Glucose-1-phosphate adenylyltransferase

M: Glucose-1-phosphate adenylyltransferase

N: Glucose-1-phosphate adenylyltransferase

O: Glucose-1-phosphate adenylyltransferase

P: Glucose-1-phosphate adenylyltransferase

Q: Glucose-1-phosphate adenylyltransferase

R: Glucose-1-phosphate adenylyltransferase

V: Glucose-1-phosphate adenylyltransferase

T: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• 992 kDa, 20 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	991,879	62
Polymers	986,010	20
Non-polymers	5,869	42
Water	71,538	3971

1

H: Glucose-1-phosphate adenylyltransferase

G: Glucose-1-phosphate adenylyltransferase

hetero molecules

O: Glucose-1-phosphate adenylyltransferase

P: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration
• 198 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	198,339	12
Polymers	197,202	4
Non-polymers	1,137	8
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	1_565	x,y+1,z	1

Calculated values:

Buried area	15140 Å2
ΔGint	-31 kcal/mol
Surface area	60890 Å2
Method	PISA

2

A: Glucose-1-phosphate adenylyltransferase

B: Glucose-1-phosphate adenylyltransferase

C: Glucose-1-phosphate adenylyltransferase

D: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• defined by author&software
• 198 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	198,339	12
Polymers	197,202	4
Non-polymers	1,137	8
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	15280 Å2
ΔGint	-32 kcal/mol
Surface area	60960 Å2
Method	PISA

3

E: Glucose-1-phosphate adenylyltransferase

F: Glucose-1-phosphate adenylyltransferase

hetero molecules

Q: Glucose-1-phosphate adenylyltransferase

R: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• defined by author&software
• 198 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	198,339	12
Polymers	197,202	4
Non-polymers	1,137	8
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	1_565	x,y+1,z	1

Calculated values:

Buried area	15180 Å2
ΔGint	-32 kcal/mol
Surface area	61380 Å2
Method	PISA

4

I: Glucose-1-phosphate adenylyltransferase

J: Glucose-1-phosphate adenylyltransferase

M: Glucose-1-phosphate adenylyltransferase

N: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• defined by author&software
• 198 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	198,431	13
Polymers	197,202	4
Non-polymers	1,229	9
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	15390 Å2
ΔGint	-30 kcal/mol
Surface area	61050 Å2
Method	PISA

5

K: Glucose-1-phosphate adenylyltransferase

L: Glucose-1-phosphate adenylyltransferase

V: Glucose-1-phosphate adenylyltransferase

T: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• defined by author&software
• 198 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	198,431	13
Polymers	197,202	4
Non-polymers	1,229	9
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	15430 Å2
ΔGint	-32 kcal/mol
Surface area	60970 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	92.231, 141.404, 228.648
Angle α, β, γ (deg.)	107.998, 101.626, 90.019
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Components

#1: Protein

H A B C D E F G I J K L M N O P Q R V T
Glucose-1-phosphate adenylyltransferase / / ADP-glucose pyrophosphorylase / ADPGlc PPase / ADP-glucose synthase

Details:

Mass: 49300.516 Da / Num. of mol.: 20 / Mutation: S72D
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Agrobacterium fabrum (strain C58 / ATCC 33970) (bacteria)
Strain: C58 / ATCC 33970 / Gene: glgC, Atu4076, AGR_L_1560 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q8U8L5, glucose-1-phosphate adenylyltransferase

#2: Chemical

H-501 A-501 B-501 C-501 D-501 E-501 F-501 G-501 I-501 J-501 K-501 L-501 M-501 N-501 O-501 P-501 Q-501 R-501 V-501 T-501
ChemComp-CIT / CITRIC ACID / Citric acid

Details:

Mass: 192.124 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: C₆H₈O₇

#3: Chemical

H-502 A-502 A-503 C-502 D-502 E-502 F-502 G-502 I-502 J-502 J-503 K-502 K-503 L-502 M-502 N-502 O-502 P-502 Q-502 R-502 ...
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol

Details:

Mass: 92.094 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: C₃H₈O₃

#4: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 3971 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.81 ų/Da / Density % sol: 56.24 %
• Crystal grow: Temperature: 297 K / Method: vapor diffusion, sitting drop / Details: Sodium citrate, imidazole / Temp details: room temperature

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.9787 Å
• Detector: Type: RAYONIX MX300HE / Detector: CCD / Date: Feb 6, 2018
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9787 Å / Relative weight: 1
• Reflection: Resolution: 2.3→77.26 Å / Num. obs: 465495 / % possible obs: 98 % / Redundancy: 3 % / B_iso Wilson estimate: 38.4 Ų / R_pim(I) all: 0.083 / R_rim(I) all: 0.145 / Net I/σ(I): 4
• Reflection shell: Resolution: 2.3→5.54 Å / Num. unique obs: 33456 / CC_1/2: 0.795

Processing

Software

Name	Version	Classification
PHENIX	1.11.1_2575	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 5W6J

5w6j

Resolution: 2.3→62.5 Å / SU ML: 0.295 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 33.72

	Rfactor	Num. reflection	% reflection
Rfree	0.2787	23598	5.07 %
Rwork	0.234	-	-
obs	0.2363	465487	97.57 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
• Displacement parameters: B_iso mean: 41.64 Ų

Refinement step

Cycle: LAST / Resolution: 2.3→62.5 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	64893	0	392	3971	69256

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0049876332414	67760
X-RAY DIFFRACTION	f_angle_d	0.763406204476	92197
X-RAY DIFFRACTION	f_chiral_restr	0.0502118140553	10021
X-RAY DIFFRACTION	f_plane_restr	0.00510974376914	12160
X-RAY DIFFRACTION	f_dihedral_angle_d	8.02502712941	55209

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.3261-2.3535	0.3444	823	0.2783	14562	X-RAY DIFFRACTION	97.0478773734
2.3535-2.3822	0.319788371639	792	0.273575937424	14698	X-RAY DIFFRACTION	97.0551378446
2.3822-2.4124	0.377240260725	839	0.284498407077	14694	X-RAY DIFFRACTION	97.2392638037
2.4124-2.4441	0.310491394363	787	0.27142129199	14556	X-RAY DIFFRACTION	97.2984970512
2.4441-2.4776	0.31732113582	768	0.268987939032	14689	X-RAY DIFFRACTION	97.4590163934
2.4776-2.513	0.326066402136	844	0.268906863939	14756	X-RAY DIFFRACTION	97.4512743628
2.513-2.5505	0.340963660231	912	0.277256788694	14592	X-RAY DIFFRACTION	97.5646592411
2.5505-2.5904	0.32326412167	696	0.273244087317	14818	X-RAY DIFFRACTION	97.6952141058
2.5904-2.6328	0.327863798373	828	0.264729917654	14808	X-RAY DIFFRACTION	97.7311081943
2.6328-2.6782	0.32753867774	735	0.269085730677	14705	X-RAY DIFFRACTION	97.8019889783
2.6782-2.7269	0.311312890574	770	0.281968262874	14849	X-RAY DIFFRACTION	97.7531605958
2.7269-2.7794	0.335954647879	710	0.26496490684	14785	X-RAY DIFFRACTION	98.0137896135
2.7794-2.8361	0.316843701805	700	0.267808342304	14732	X-RAY DIFFRACTION	97.5412426522
2.8361-2.8978	0.313605871231	790	0.261459072966	14907	X-RAY DIFFRACTION	97.6728268309
2.8978-2.9652	0.299125993762	721	0.255875679494	14807	X-RAY DIFFRACTION	97.7402908038
2.9652-3.0393	0.279171726113	779	0.256177764748	14697	X-RAY DIFFRACTION	98.0362346383
3.0393-3.1215	0.317371740528	791	0.252237247394	14874	X-RAY DIFFRACTION	98.280946107
3.1215-3.2134	0.295314072481	792	0.247598210123	14921	X-RAY DIFFRACTION	98.3168564635
3.2134-3.3171	0.318121540585	822	0.254010389157	14864	X-RAY DIFFRACTION	98.561105875
3.3171-3.4356	0.323015563382	806	0.244178782967	14742	X-RAY DIFFRACTION	98.3179461237
3.4356-3.5732	0.268882826394	852	0.225260158794	14949	X-RAY DIFFRACTION	98.6699138254
3.5732-3.7358	0.224164101087	752	0.21295884884	14871	X-RAY DIFFRACTION	98.7048268891
3.7358-3.9327	0.221153837138	887	0.202731510797	14827	X-RAY DIFFRACTION	98.5141997367
3.9-4.9	0.309960362303	765	0.282007032771	14713	X-RAY DIFFRACTION	97.095539803
3.9327-4.179	0.229498967109	781	0.192918179748	14931	X-RAY DIFFRACTION	98.730677391
4.179-4.5016	0.22839012827	809	0.183504665121	14763	X-RAY DIFFRACTION	98.6256254354
4.5016-4.9545	0.24501188548	783	0.184572780747	14984	X-RAY DIFFRACTION	98.6917876815
4.9545-5.671	0.248000461656	685	0.206574532483	14999	X-RAY DIFFRACTION	98.8528929787
5.671-7.1432	0.243634768218	833	0.224939565698	14963	X-RAY DIFFRACTION	99.0096527517
7.1432-62.5	0.230402739935	748	0.203575399108	12839	X-RAY DIFFRACTION	85.5981855982

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	1.36126038425	0.398613894808	0.0589380563436	3.08260754829	0.221663809403	1.03216474431	-0.0465287222041	-0.070415417378	-0.00701783477563	-0.40559457895	0.12053287087	0.0320157266586	-0.0326955865312	-0.0330365909093	-0.0704314181406	0.325475861131	0.032211206812	0.0448644651554	0.324763565953	-0.0113867727004	0.178198379018	23.8852720412	25.1182641566	17.1753457455
2	1.63888748633	1.40217984218	-0.510561958703	5.63323391989	0.79155272645	4.92465639516	-0.125184069883	0.18935297909	0.395458344393	-0.980019881073	0.162681782619	0.47590143271	-0.719156302475	-0.31286011535	-0.0319885592408	0.455515484196	0.0610308563977	0.0978141162232	0.282258286221	0.025836889764	0.39495122439	29.4175809126	32.4113706824	9.50270105443
3	1.12058789158	-0.726787185879	-0.459578239165	0.624454002136	0.511392305324	0.784051644595	-0.0305075633746	-0.0455862309286	0.0509968004688	-0.444540905661	0.0605870597892	-0.595091764816	0.0678137930054	0.367719558615	-0.0198057414896	0.452031410094	0.011352931187	0.294718871079	0.406058443127	-0.0412125951033	0.726671934625	45.589519179	22.3916129698	9.96750442942
4	1.02842202337	0.222043756624	-0.107601399547	1.26949756861	-0.264085542691	1.1013885216	-0.0584950025069	-0.137128979102	0.0785660571477	-0.499746760482	0.0760144071848	-0.582294626428	0.0483388693156	0.10182594762	-0.0186021399417	0.419803947528	0.0709276511381	0.155273785604	0.344720433674	-0.0370126582909	0.368843898369	34.3612750453	15.9690160783	16.7269670626
5	1.09481724802	0.0796583773411	0.0672905171353	1.105938095	0.107939612319	1.44913577222	0.0295788934149	-0.2304980091	-0.151942630043	-0.311009677087	-0.0593390916803	0.247273072999	0.227154159317	-0.368990976343	0.00472590396039	0.392719512512	-0.00473045667894	-0.13328017411	0.426578280215	0.049377841728	0.243106652433	10.4383460912	-1.20881588456	21.4985038875
6	4.57230856315	-3.12704666777	-1.78484178157	4.17103991862	1.48353420554	3.54579506034	0.0480000283909	0.672724380738	-0.419021080311	-0.504215375406	-0.115843281721	0.292395218932	0.383669459712	-0.28918997084	0.041867280098	0.859393148902	-0.0422158717062	-0.128392262299	0.37223061502	-0.0128548272286	0.271993544117	13.5519578444	-1.35290210501	3.96315139177
7	1.35318511033	-0.310042785766	0.47801286428	2.87341252902	-0.728615584744	1.35941799127	0.118481513731	-0.0694595500006	0.04181961003	-0.609316113395	-0.00880268217061	-0.0826249901386	-0.0318119737337	-0.00312972587211	-0.109565204703	0.414980020421	0.0176454827826	-0.0037358894301	0.181304802568	0.00144090076538	0.248118411943	-41.2042098759	-30.8340213215	59.7961133566
8	1.67943122385	1.07869654815	0.582630238958	4.99682824047	-0.586784122695	3.39905673648	0.0736102785663	0.314567129672	-0.4716445788	-1.08895156555	-0.0132181202115	-0.347757479071	0.518103045974	0.317256990724	-0.0736104702153	0.711479072445	0.120692097927	-0.118437652309	0.320857883612	-0.0155875566773	0.363493719828	-46.9861504856	-38.3690301216	52.4152891685
9	0.970888938102	-0.546631731667	0.0468760549824	1.09725714741	-0.213376252278	0.812559429225	0.206983611663	-0.0504503229793	-0.00635237671732	-0.493026843034	-0.11243698701	0.199617229026	-0.130453673298	-0.10068623098	-0.0939038270021	0.48656092336	0.049092489108	-0.00983712853149	0.18107051475	0.00597158607999	0.317600507398	-47.4995004191	-18.1782378869	58.8585754054
10	2.85590099354	-1.30342347165	1.31683180592	6.06659822363	-1.94400269644	3.14811764354	-0.253545297898	0.614751109063	0.461311296245	-0.403727605196	0.143597759154	-0.335982776448	-0.108227710917	0.182500892192	0.13239424483	0.672687980567	-0.0664297056579	0.267301402621	0.222658081632	0.0727134950469	0.449918049673	-31.4028800014	-4.44152654469	46.1839846875
11	0.465277317915	0.293334119883	0.372427917948	2.16421452593	0.405915072441	1.09049933794	-0.186069110012	0.00143338653004	0.268587540154	0.198764671458	0.225874059006	-0.0386727338717	0.0447031885917	-0.0526899916947	-0.023732499801	0.337022992919	0.00393037024862	0.0274956720041	0.177861163368	-0.0582917585661	0.515829932422	-21.0876083278	-31.5599159275	86.9982602575
12	0.541562087427	-1.42403836392	0.426897659559	5.11422633929	0.509571688202	2.31419799102	-0.167261491998	-0.24571362651	-0.139868444719	0.593469938925	0.317629552917	0.270872721204	0.40229172394	-0.159494971721	-0.0720664279181	0.461951250352	0.0890472220852	-0.0744822285394	0.203401446995	-0.0917832936202	0.656147976934	-15.3034233246	-39.2362064993	94.131832197
13	0.109864193528	-0.00724221668009	-0.168430257412	1.47484117104	0.196699547705	0.354918789764	-0.133561232969	-0.078001302778	0.229280551436	0.343341995916	0.241442947494	-0.908257619751	-0.0876394674989	0.364267653289	-0.0611196528186	0.441469465461	-0.00539383951046	-0.088292798926	0.116641044844	-0.268903576812	1.119073882	-4.92377024735	-25.79613	90.6162896915
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88	0.261655369367	0.00283973453383	0.0315438503347	0.57562600594	-0.0738287989392	0.298224887525	0.106926540507	-0.000834873146003	0.264161918783	0.0872476518824	-0.00938453937811	-0.0117890779419	-0.137464172988	0.0203379357478	-0.00804286672802	0.346352421159	0.0160950100019	0.126860270889	0.0345193172285	0.0352622986305	0.542855619788	11.6715461535	-80.165644904	106.085005855
89	3.05749371076	-2.51103778346	1.30037033609	5.79354725101	-0.190436617277	4.73928632863	-0.0959988961527	0.629532650819	0.438559254681	-0.382879958544	0.0799871634618	-0.397376830972	-0.33669752761	0.351409979837	0.0156419379647	0.329373323593	0.039999604425	0.175685545142	0.346302001981	0.13546350751	0.437831214092	16.9093463317	-76.1554452456	88.1621392144
90	2.15834043051	-0.846313776662	0.476818724366	3.50143353534	0.858392999293	1.23399216231	0.171360534318	-0.29140278259	-0.165485035243	0.120093416642	-0.0248311735686	0.360022934078	0.293669660074	-0.116267685746	-0.106167502577	0.260601766103	-0.0493838977338	0.00179016308737	0.160284276611	0.0103366557951	0.33099738127	23.7373138128	-105.043774283	133.226241734
91	0.883504204521	-0.23042780326	0.0624478274091	0.869905681332	-0.0999660605499	0.588076399899	0.147087605081	-0.0763976556241	0.197680045589	0.0462553785258	-0.0686502980231	-0.100511441419	-0.03628270324	0.116426454481	-0.0633536889403	0.24567283245	-0.0228386810276	0.0432876834304	0.107269432253	-0.0371214491417	0.325162523406	29.848034759	-90.5436922941	131.960039845
92	2.92963547449	2.4259255272	0.819854049849	5.53612922844	-0.344941061313	5.09904440422	-0.163789257546	-0.551905257863	0.456393801823	0.361114354996	0.0677235600516	0.268778249735	-0.344659825036	-0.402027534459	0.0317016915712	0.259963490133	-0.0110925444197	0.118411127097	0.355108685038	-0.128785859316	0.424308342627	12.3245761957	-76.0584998779	143.391460631
93	1.36889194692	0.145197698361	0.688523840493	3.79115250697	0.437023949674	1.51295478889	0.115190016099	0.0562057751014	-0.038483775916	0.567923853411	-0.0266273319688	-0.109010814595	0.043416716723	0.0548919333746	-0.0888004657404	0.288580455441	0.00693500281926	-0.0523015392807	0.341151212336	0.00491126094609	0.194152533243	-21.7301457431	-31.8600719828	2.50420638648
94	4.20832216091	-1.99047083352	0.412826344539	6.10456927099	1.93001876667	5.06458423256	-0.161493670479	-0.488687770884	-0.47115466644	1.12179049216	0.0388931376179	0.560824602566	0.721005551007	-0.397899084244	0.154266375806	0.983302613917	-0.0497516260121	-0.177477322589	0.318695155711	0.0626292931792	0.485052807732	-19.9473204039	-43.7354353233	14.412087583
95	0.922343531289	0.23965693839	0.327165407451	0.109834815318	0.230629383144	0.589393905033	0.0918100602239	0.0333789906138	-0.244148317081	0.746443583409	-0.0775695231578	-0.785236950053	0.239075403734	0.208249983549	-0.0503443104489	0.578908378804	0.020243086913	-0.355985544767	0.328685201333	-0.0222700471381	0.859625860076	-2.22044000633	-31.1932127329	10.45570764
96	1.37744851568	0.373695689674	0.417698751164	2.76968390932	0.284338030866	1.24411689093	-0.0767556798365	0.224918056408	-0.0356463138803	0.218396458913	0.202314061131	-0.578070811519	-0.057409466528	0.0417668989028	-0.112508393267	0.25214845682	0.0169088365373	-0.0686864867079	0.409377702429	-0.0336235938915	0.247158044993	-16.1848397217	-16.2601339576	-2.36584929848
97	1.10628127168	-0.129967254175	-0.328582911183	0.928573073798	0.678745949553	1.85157784701	0.134841960468	-0.0962689028294	0.103228085304	0.36588813252	-0.0140025438805	0.199233105452	-0.0991791739158	-0.159022047769	-0.105275354643	0.291261656066	0.0114035190833	0.0994698648185	0.468173250244	0.0206698128456	0.215286481711	-35.2937412678	-5.41750874538	-0.74500596587
98	5.95630746378	3.99113536319	2.03339477995	5.42291651517	1.35481222139	3.89794703863	0.0186952443773	-0.661943195464	0.525391017545	0.531265656715	-0.142906972003	0.372167851091	-0.189430011848	-0.398941688639	0.10305566563	0.734418322726	0.0369265400866	0.118376189072	0.321011085774	-0.0350419627321	0.257888921989	-32.5235003014	-6.21760785858	16.7765214852
99	1.12069765793	-0.0546620738629	0.0567299918652	2.96747561788	-0.325358910763	1.10263719255	-0.0477173894988	-0.119459896162	0.0988048974065	-0.438941761389	0.116507953111	-0.00646545289293	0.0484954895992	0.00614149377995	-0.0629149223455	0.328988880642	0.0327576820047	-0.0618284084156	0.202195315772	0.0276459728842	0.249759910028	-40.3794677014	-31.1097689549	-25.6567625405
100	4.33154037636	0.895572594739	1.77061622444	7.55173268572	-3.43879641901	8.43713334229	-0.116749692454	0.709261908199	-0.334993631618	-1.46461286548	0.101269479147	-0.119423189139	0.666428845723	0.857672614318	0.0472282329682	0.759916761011	-0.0302989678539	-0.0773056912107	0.349238796383	-0.0111774375253	0.410781331223	-42.2796287893	-42.2357046182	-38.1976690005
101	0.498891828395	-0.519634285391	0.128797859995	0.797129352684	-0.454898247453	0.440148138758	0.0133331328752	0.166298765467	-0.0583908040767	-0.661985963011	0.0160753194415	0.723550074437	0.114484428819	-0.243640512542	-0.118178319597	0.526584040738	0.0103155835648	-0.302444749956	0.294711290089	0.0855871762319	0.747755323499	-59.8622013301	-29.8408781113	-33.4270745255
102	1.17514270856	-0.122209362665	-0.0553947717813	2.06374790961	-0.256472867502	1.32271025492	-0.0445514767425	-0.212003522245	0.102768103158	-0.152266982366	0.205968085201	0.669037579334	-0.144494813598	-0.0296577889457	-0.128968873323	0.281256927517	0.0240392060803	-0.0313262642285	0.252603033614	0.0620957000894	0.339704047168	-46.0485252531	-15.753999665	-19.8294501726
103	2.05589601822	0.179234552713	-0.375784372207	1.56006396898	-0.427165207042	1.92419258906	-0.114232572743	-0.275387609287	0.173952386746	-0.294398207425	0.0843421277514	0.0733127147518	-0.12713302542	0.211094873832	-0.0177936833562	0.310966170246	-0.0151384273828	0.0592757493002	0.201154268337	-0.00654207174632	0.233115307989	-27.0226829898	-4.71137569026	-20.9416264094
104	5.50754101381	-3.84720105417	1.54106585404	6.21515385724	-1.94643521915	4.51210712129	0.0727568289368	0.721879724856	0.474750888862	-0.486564938255	-0.0245494474553	-0.307527275415	-0.292097035451	0.419434005846	-0.0130307042545	0.581395670172	-0.0844486976437	0.0723711075599	0.381125603227	0.0456280940619	0.226031247963	-29.5990944253	-4.63179559917	-38.5966950397

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 6 through 96 )
2	X-RAY DIFFRACTION	2	chain 'H' and (resid 97 through 141 )
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 142 through 225 )
4	X-RAY DIFFRACTION	4	chain 'H' and (resid 226 through 304 )
5	X-RAY DIFFRACTION	5	chain 'H' and (resid 305 through 392 )
6	X-RAY DIFFRACTION	6	chain 'H' and (resid 393 through 420 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 6 through 96 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 97 through 141 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 142 through 392 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 393 through 420 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 6 through 96 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 97 through 141 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 142 through 304 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 305 through 392 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 393 through 420 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 6 through 90 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 91 through 141 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 142 through 255 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 256 through 392 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 393 through 420 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 6 through 96 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 97 through 141 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 142 through 200 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 201 through 255 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 256 through 392 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 393 through 420 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 6 through 66 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 67 through 96 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 97 through 141 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 142 through 304 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 305 through 392 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 393 through 420 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 6 through 66 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 67 through 96 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 97 through 124 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 125 through 304 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 305 through 392 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 393 through 420 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 6 through 95 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 96 through 124 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 125 through 304 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 305 through 392 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 393 through 420 )
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 6 through 66 )
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 67 through 124 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 125 through 331 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 332 through 392 )
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 393 through 420 )
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 6 through 45 )
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 46 through 80 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 81 through 124 )
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 125 through 225 )
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 226 through 304 )
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 305 through 392 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 393 through 420 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 6 through 96 )
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 97 through 141 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 142 through 255 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 256 through 392 )
60	X-RAY DIFFRACTION	60	chain 'K' and (resid 393 through 420 )
61	X-RAY DIFFRACTION	61	chain 'L' and (resid 6 through 80 )
62	X-RAY DIFFRACTION	62	chain 'L' and (resid 81 through 109 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 110 through 304 )
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 305 through 392 )
65	X-RAY DIFFRACTION	65	chain 'L' and (resid 393 through 420 )
66	X-RAY DIFFRACTION	66	chain 'M' and (resid 6 through 80 )
67	X-RAY DIFFRACTION	67	chain 'M' and (resid 81 through 109 )
68	X-RAY DIFFRACTION	68	chain 'M' and (resid 110 through 370 )
69	X-RAY DIFFRACTION	69	chain 'M' and (resid 371 through 420 )
70	X-RAY DIFFRACTION	70	chain 'N' and (resid 6 through 96 )
71	X-RAY DIFFRACTION	71	chain 'N' and (resid 97 through 141 )
72	X-RAY DIFFRACTION	72	chain 'N' and (resid 142 through 392 )
73	X-RAY DIFFRACTION	73	chain 'N' and (resid 393 through 420 )
74	X-RAY DIFFRACTION	74	chain 'O' and (resid 6 through 96 )
75	X-RAY DIFFRACTION	75	chain 'O' and (resid 97 through 141 )
76	X-RAY DIFFRACTION	76	chain 'O' and (resid 142 through 392 )
77	X-RAY DIFFRACTION	77	chain 'O' and (resid 393 through 420 )
78	X-RAY DIFFRACTION	78	chain 'P' and (resid 6 through 57 )
79	X-RAY DIFFRACTION	79	chain 'P' and (resid 58 through 96 )
80	X-RAY DIFFRACTION	80	chain 'P' and (resid 97 through 141 )
81	X-RAY DIFFRACTION	81	chain 'P' and (resid 142 through 255 )
82	X-RAY DIFFRACTION	82	chain 'P' and (resid 256 through 304 )
83	X-RAY DIFFRACTION	83	chain 'P' and (resid 305 through 392 )
84	X-RAY DIFFRACTION	84	chain 'P' and (resid 393 through 420 )
85	X-RAY DIFFRACTION	85	chain 'Q' and (resid 6 through 96 )
86	X-RAY DIFFRACTION	86	chain 'Q' and (resid 97 through 124 )
87	X-RAY DIFFRACTION	87	chain 'Q' and (resid 125 through 255 )
88	X-RAY DIFFRACTION	88	chain 'Q' and (resid 256 through 392 )
89	X-RAY DIFFRACTION	89	chain 'Q' and (resid 393 through 420 )
90	X-RAY DIFFRACTION	90	chain 'R' and (resid 6 through 124 )
91	X-RAY DIFFRACTION	91	chain 'R' and (resid 125 through 392 )
92	X-RAY DIFFRACTION	92	chain 'R' and (resid 393 through 420 )
93	X-RAY DIFFRACTION	93	chain 'V' and (resid 6 through 95 )
94	X-RAY DIFFRACTION	94	chain 'V' and (resid 96 through 124 )
95	X-RAY DIFFRACTION	95	chain 'V' and (resid 125 through 255 )
96	X-RAY DIFFRACTION	96	chain 'V' and (resid 256 through 304 )
97	X-RAY DIFFRACTION	97	chain 'V' and (resid 305 through 392 )
98	X-RAY DIFFRACTION	98	chain 'V' and (resid 393 through 420 )
99	X-RAY DIFFRACTION	99	chain 'T' and (resid 6 through 96 )
100	X-RAY DIFFRACTION	100	chain 'T' and (resid 97 through 124 )
101	X-RAY DIFFRACTION	101	chain 'T' and (resid 125 through 255 )
102	X-RAY DIFFRACTION	102	chain 'T' and (resid 256 through 304 )
103	X-RAY DIFFRACTION	103	chain 'T' and (resid 305 through 392 )
104	X-RAY DIFFRACTION	104	chain 'T' and (resid 393 through 420 )