PDB-6v99: Agrobacterium tumefaciens ADP-Glucose pyrophosphorylase- S72D in ...

Basic information

• Entry: Database: PDB / ID: 6v99
• Title: Agrobacterium tumefaciens ADP-Glucose pyrophosphorylase- S72D in the presence of sulfate
• 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. / : / GlmU-like, C-terminal hexapeptide / Nucleotidyl transferase domain / Nucleotidyl transferase / Trimeric LpxA-like superfamily / Nucleotide-diphospho-sugar transferases

Component:

Glucose-1-phosphate adenylyltransferase

• Biological species: Agrobacterium fabrum (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.287 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

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

H: 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

W: Glucose-1-phosphate adenylyltransferase

T: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• 999 kDa, 20 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	999,075	156
Polymers	986,010	20
Non-polymers	13,065	136
Water	46,659	2590

1

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
• Evidence: gel filtration
• 200 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	199,892	32
Polymers	197,202	4
Non-polymers	2,690	28
Water	72	4

Symmetry operations:

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

2

Q: Glucose-1-phosphate adenylyltransferase

R: Glucose-1-phosphate adenylyltransferase

hetero molecules

E: Glucose-1-phosphate adenylyltransferase

F: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• defined by author
• 200 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	199,988	33
Polymers	197,202	4
Non-polymers	2,786	29
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	1_545	x,y-1,z	1

3

O: Glucose-1-phosphate adenylyltransferase

P: Glucose-1-phosphate adenylyltransferase

hetero molecules

G: Glucose-1-phosphate adenylyltransferase

H: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• defined by author
• 200 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	199,988	33
Polymers	197,202	4
Non-polymers	2,786	29
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	1_545	x,y-1,z	1

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
• 200 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	199,604	29
Polymers	197,202	4
Non-polymers	2,402	25
Water	72	4

Symmetry operations:

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

5

K: Glucose-1-phosphate adenylyltransferase

L: Glucose-1-phosphate adenylyltransferase

W: Glucose-1-phosphate adenylyltransferase

T: Glucose-1-phosphate adenylyltransferase

hetero molecules

Summary:

• defined by author
• 200 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	199,604	29
Polymers	197,202	4
Non-polymers	2,402	25
Water	72	4

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	93.416, 141.581, 228.316
Angle α, β, γ (deg.)	108.067, 101.846, 89.998
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R W 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

A-501 A-502 A-503 A-504 A-505 A-506 B-1201 B-1202 B-1203 B-1204 B-1205 B-1206 B-1207 C-501 C-502 C-503 C-504 C-505 C-506 C-507 ...
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 136 / Source method: obtained synthetically / Formula: SO₄

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 2590 / 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: 2.84 ų/Da / Density % sol: 56.73 %
• Crystal grow: Temperature: 297 K / Method: vapor diffusion, sitting drop / Details: Lithium sulfate, Tris, PEG 400 / 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: 2.28→72.74 Å / Num. obs: 478212 / % possible obs: 98.1 % / Redundancy: 2 % / B_iso Wilson estimate: 23.24 Ų / R_pim(I) all: 0.066 / R_rim(I) all: 0.093 / Net I/σ(I): 5.6
• Reflection shell: Resolution: 2.28→6.21 Å / Num. unique obs: 22545 / CC_1/2: 0.648

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: 2.287→72.7 Å / SU ML: 0.342658826812 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 30.029

	Rfactor	Num. reflection	% reflection
Rfree	0.2543	24319	5.09 %
Rwork	0.2084	-	-
obs	0.2107	478200	97.46 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
• Displacement parameters: B_iso mean: 57.5084519255 Ų

Refinement step

Cycle: LAST / Resolution: 2.287→72.7 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	64749	0	680	2590	68019

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.00798302586147	67146
X-RAY DIFFRACTION	f_angle_d	0.939662804633	91420
X-RAY DIFFRACTION	f_chiral_restr	0.055738358575	9945
X-RAY DIFFRACTION	f_plane_restr	0.00600809070959	11943
X-RAY DIFFRACTION	f_dihedral_angle_d	6.86592441692	54589

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.3131-2.3403	0.3508	773	0.3041	15060	X-RAY DIFFRACTION	96.9327782539
2.3403-2.3689	0.353927728872	829	0.293964219563	15063	X-RAY DIFFRACTION	97.3595540036
2.3689-2.3989	0.361539132014	742	0.285768928247	15379	X-RAY DIFFRACTION	97.3666727064
2.3989-2.4304	0.33989321526	819	0.282321948019	14984	X-RAY DIFFRACTION	97.3990755008
2.4304-2.4637	0.31935986057	855	0.284798290094	15009	X-RAY DIFFRACTION	96.8379929191
2.4637-2.4989	0.311376961752	823	0.263264734675	15011	X-RAY DIFFRACTION	97.5540632124
2.4989-2.5362	0.309121554834	777	0.258877641694	15387	X-RAY DIFFRACTION	97.7681001633
2.5362-2.5758	0.326985529414	814	0.257482420818	15169	X-RAY DIFFRACTION	97.8271514261
2.5758-2.6181	0.311836672677	786	0.25643794412	15194	X-RAY DIFFRACTION	97.6235567231
2.6181-2.6632	0.333061485104	792	0.287140038272	15053	X-RAY DIFFRACTION	96.6217452284
2.6632-2.7117	0.321558419523	869	0.264237547988	15015	X-RAY DIFFRACTION	97.7597242738
2.7117-2.7638	0.280303019847	722	0.244934967299	15263	X-RAY DIFFRACTION	97.9713164991
2.7638-2.8202	0.282876773861	795	0.244632242497	15295	X-RAY DIFFRACTION	98.0201035638
2.8202-2.8816	0.320704823482	744	0.245225923225	15273	X-RAY DIFFRACTION	97.981280969
2.8816-2.9486	0.276426071863	847	0.23590273557	15120	X-RAY DIFFRACTION	97.9029983445
2.9486-3.0223	0.284266358811	929	0.225055222676	15230	X-RAY DIFFRACTION	98.1772890212
3.0223-3.104	0.272703725714	865	0.227452976223	15148	X-RAY DIFFRACTION	98.154958931
3.104-3.1954	0.261921569734	874	0.220901126439	15233	X-RAY DIFFRACTION	98.2913284921
3.1954-3.2985	0.259567668419	919	0.213219838087	15229	X-RAY DIFFRACTION	98.5655862785
3.2985-3.4164	0.23766432689	838	0.211591270985	15228	X-RAY DIFFRACTION	98.6188693143
3.4164-3.5532	0.263486770918	818	0.193334129891	15342	X-RAY DIFFRACTION	98.7473266117
3.5532-3.7149	0.2362337721	843	0.189921152115	15352	X-RAY DIFFRACTION	98.7981942411
3.7149-3.9108	0.231396380877	870	0.176462769586	15196	X-RAY DIFFRACTION	98.691565821
3.9-4.9	0.376559298583	723	0.318684090523	13739	X-RAY DIFFRACTION	88.6314886315
3.9108-4.1558	0.201624732843	812	0.166905049597	15396	X-RAY DIFFRACTION	98.8413221125
4.1558-4.4766	0.198975862652	736	0.155958738871	15495	X-RAY DIFFRACTION	98.9272871335
4.4766-4.927	0.181111660601	771	0.15614591749	15332	X-RAY DIFFRACTION	98.9796545577
4.927-5.6397	0.235022265777	857	0.181478263111	15360	X-RAY DIFFRACTION	99.0774682307
5.6397-7.1045	0.253804135671	833	0.210030340112	15437	X-RAY DIFFRACTION	99.1287394139
7.1045-72.7	0.220005796244	644	0.193812542075	13903	X-RAY DIFFRACTION	89.0923566879

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	3.08671335391	0.837199667611	-0.98866345282	5.15231313909	-0.786016505626	2.63806937251	0.0266528883209	-0.00518723717329	-0.0787996913348	-0.702390757854	0.130859077546	-0.00682208840107	0.0141247637832	0.0538074517903	-0.191767594539	0.552588170026	0.0630301351271	-0.0750282283918	0.307008398364	0.00796245443889	0.267057901016	-44.5755152974	-28.5535549904	59.3161621701
2	6.15791300174	1.51635305682	-0.384895325145	4.82680843174	-0.0181169508374	4.88618447213	0.0863756733409	0.474311218575	0.105323992162	-0.986042859491	-0.0254157892495	-0.311268570905	-0.0394247228861	0.149647675367	-0.0111669858402	0.511790984026	0.0856122112371	0.0330166906427	0.345218817848	-0.00841090232044	0.367234379307	-37.340335404	-36.3687785303	61.1675724173
3	6.6035919897	-0.581242396128	1.4250963431	7.18529041167	-1.39151705061	7.88139418979	-0.000598191854975	1.04034114907	-0.52413910261	-1.44928484907	0.0734660081522	-0.52433682039	0.104532364337	0.960026021372	0.022194460668	1.25012639194	0.107185334686	-0.158095923301	0.66253704861	-0.127768746466	0.61041068589	-44.7632628642	-42.2217081197	47.7499301541
4	1.83040331778	0.228618662333	0.418242876428	1.5656830166	-0.416207718976	1.40452773235	0.289941187279	0.26124825573	-0.360621860995	-0.913872487055	-0.0885712578047	0.939120481178	0.145817655214	-0.469917114011	-0.15518848847	0.800267295502	0.106395319728	-0.343539927638	0.499949957007	-0.00524276230685	0.624849080582	-61.9951724045	-29.57403608	53.56942909
5	1.45707407754	0.673636078317	0.164902037813	2.84823333526	-0.557205890933	0.713963003238	0.278617490467	-0.199958374251	0.19965743376	-0.161955181263	-0.126027123685	0.339660325081	-0.664763549673	-0.109228539776	-0.190783321551	0.669564604261	0.0897537665308	0.0329961449211	0.472163919118	-0.00569044386904	0.3359854415	-47.1763445644	-15.7303149413	66.1824125044
6	1.78328190839	0.207750364711	0.615871773349	1.25263961119	-0.687971136116	2.64904911037	0.0443814989069	0.12934338359	0.350318434914	-0.03575177973	0.0474985774773	-0.0351811268606	-0.694574826471	0.488517231896	-0.0582828853209	0.713554648575	-0.103231650882	0.25004976258	0.446510062297	-0.0176232757237	0.52405591499	-27.9668283514	-4.5763695482	63.8243289622
7	4.51088615662	-1.97363687613	0.854640788616	5.03880804686	-0.18740926105	3.54527293105	-0.0090385053961	1.24057576076	0.542646096971	-0.700423321548	0.150228877862	-0.479905859177	-0.0949693105682	0.207759172369	-0.152376396667	1.01882857803	-0.000675435949473	0.252017729387	0.619152665421	0.0929480016878	0.449972559171	-31.782006835	-4.52752226318	46.2779756954
8	3.13749141291	-1.21715865604	-0.254859184557	5.17956829145	0.757511369186	2.68112606438	-0.197887319217	-0.0133950380929	-0.0618843174972	0.154921236555	0.33291952204	-0.122257348071	-0.0833060390453	0.150125572994	-0.138064898444	0.276531071956	-0.0681587752717	0.02128374435	0.321862585087	-0.0758947426994	0.347027115286	-18.262961693	-29.2181580943	88.129628362
9	1.55212314462	-1.3208188242	1.13072764478	5.74634793726	1.36583153535	3.60565535755	-0.0231688519657	-0.213731615682	-0.0340132886237	0.0589851043929	-0.155159066833	0.172337261974	-0.350168556897	-0.179784772423	0.0915143420203	0.337142976707	-0.107896418351	0.0690577466508	0.424125522157	-0.0556326928631	0.49571639469	-25.4270337812	-36.961883914	85.7757866472
10	1.86884104717	-1.61630406704	1.67340047793	7.52443894743	0.435688774564	4.2102723062	-0.225667475016	-0.485603594185	-0.0472085710769	1.04370957293	0.406944333801	-0.186627561246	0.611895947408	-0.196604774682	-0.224540850995	0.573558558862	0.0609110876754	-0.0341537056152	0.489949361838	-0.166234268029	0.522551831052	-14.7536690895	-39.0803579244	94.2401114302
11	1.40662837034	0.751718595561	0.03130728557	2.46649130064	0.431175228242	1.61818608512	-0.388138670839	-0.098393771971	0.155391820767	0.72682384971	0.434227046789	-1.3235520402	-0.000973121381516	0.644232561004	-0.0380988597597	0.608963594801	0.138420995113	-0.257276855909	0.657235673183	-0.313345620217	1.07032610681	0.573580267617	-30.0308374748	94.67442448
12	1.36066620959	-1.14744151868	0.456508160121	3.24208007608	0.755014582336	1.44333336463	-0.0784175510706	0.026803600871	0.411843518105	-0.427915232566	0.23195739968	-0.73398776978	-0.525389521888	0.271611075876	-0.13759070986	0.44168647027	-0.105868240115	0.0601002043667	0.473732387601	-0.107989755564	0.60473289308	-15.8495679333	-15.8731861657	81.7809311168
13	1.76424667453	-0.722687439679	1.11528640011	2.04725583217	0.177986007815	3.76440152008	-0.270891713252	-0.450853037665	0.30636996447	0.156660868717	0.248661433693	-0.237034672307	-0.605942888798	-0.541303362028	0.0104095089371	0.589987675391	0.108676449352	0.113561154928	0.504792019378	-0.107059515161	0.444405338994	-33.9420963567	-5.23574644831	89.0719130343
14	1.70395316829	-1.27475483568	-0.592946170966	4.71943692037	-1.07188490171	2.86876097369	-0.0499002271708	0.0601736889255	0.0405045433701	0.073897994316	0.163575482514	0.240253549778	-0.00782714115984	0.149466657455	-0.111370959036	0.191814528029	-0.0492818718145	0.00873036080568	0.399238934071	0.0528829433507	0.384814453462	-42.9202517936	-48.9242199978	89.2812147556
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89	3.56765803129	1.09498114254	2.73456949113	4.50503509816	-0.462205772707	3.78455069215	0.163432489717	0.515610873487	-0.396714707494	-0.380232952825	-0.058370242827	-0.443026510333	0.428503157182	0.625769807884	-0.0839657407825	0.364839090443	0.139699461045	-8.22890016233E-5	0.462905447582	-0.0506885630886	0.425102323416	6.74890615265	-110.347292188	97.0965178226
90	1.76042745956	0.684951197101	0.450922676648	1.40321466192	0.0315682252224	0.68271376236	0.0962967106754	0.166316470661	0.13133024237	-0.11096991448	-0.00462064674221	0.0410323895819	0.016827078196	0.0146625765018	-0.0822604334596	0.21660455199	0.0767140098474	0.057443073453	0.394280765326	0.0443528655496	0.239322415074	1.29063807262	-89.1121282295	98.3605602669
91	1.7861013447	-0.566478815272	-0.0568237645786	3.61546067182	0.464036759114	1.95777858051	0.0458721882904	-0.0861950451275	-0.0284809636324	0.000551401258227	0.00166961449506	0.231567667901	0.0371258350118	-0.149715447652	-0.0363265529748	0.19505517168	-0.0536768680808	0.0155534881151	0.400220773946	-0.018758339379	0.274520174667	25.9916702576	-98.3830925261	132.038065248
92	5.43335369749	-0.694894531426	1.65737669099	6.22329759997	-0.806731196089	3.41668378321	0.243317580905	-0.235496759898	-0.203842902182	-0.148873953324	-0.194570343669	0.583026475234	0.123482484737	-0.262549580989	-0.0123186916235	0.265190380483	-0.0632151438387	-0.0440930958791	0.399563581138	0.0188412221379	0.302511525676	21.1924469376	-108.019534855	128.746966804
93	1.73417831938	-1.20841409428	1.45330531929	6.24886727169	0.266649914858	2.95069816865	0.0913564880716	-0.396622611008	-0.451786683602	0.731234726985	0.178741014659	0.536317600522	0.46018727473	-0.514778619291	-0.199491778273	0.341614581482	-0.0793607618541	0.042851273751	0.463221596222	0.0451862633797	0.356148594547	28.965096894	-109.775732539	138.417589952
94	2.16748095285	0.927595142796	0.390206028762	2.97966733044	0.898032551239	1.49878890899	0.152186044602	-0.276211839295	-0.0839965156657	0.358518350865	0.0480175594792	-0.490061545472	0.191866712235	0.294081302387	-0.180318725699	0.234355254007	-0.00606849725136	-0.0463643800755	0.441412183979	-0.0731000664801	0.310378205443	44.3336029472	-100.871359509	140.217803075
95	1.3966617874	-0.870672711283	0.533191145039	1.28792680235	-0.451260419279	0.948064290673	0.082471229023	-0.0776002219821	0.27817961304	-0.0628271253931	-0.0100926643915	-0.0332729370695	-0.0755197536353	-0.0659153823382	-0.0806504810021	0.254067349143	-0.0297943402965	0.0570817036854	0.431612021205	-0.0458976471147	0.365792797134	19.0266984397	-81.071953347	123.852226893
96	1.95374078273	-0.297551320544	0.579396828491	3.90072902613	-0.265044657715	1.86746684852	0.0113536292446	-0.655812624867	0.453329104814	0.425432135312	0.0182652930928	0.210421228926	-0.118038276935	-0.436257399066	-0.0691996218138	0.24054495281	-0.0184863686994	0.109763043026	0.566944272457	-0.107108294845	0.372884169578	11.267336338	-75.6735729327	140.053715706
97	2.70410166454	-0.733114720502	-0.577026745185	4.76479956476	0.852342331303	2.12511404227	0.0962295914405	-0.128641269583	-0.0315653642931	0.874213930327	-0.0341772774116	-0.0232935504977	0.103518874301	-0.0409733414301	0.00729981268622	0.528612280415	-0.082800268033	-0.0654770368687	0.312624868295	-0.0270049344754	0.29178355774	-19.328533675	-27.9675365977	4.67388140888
98	4.72124076742	0.138228871936	1.60976998506	3.22167699808	-0.410333886156	3.49263914385	0.236392464225	-0.205414206866	0.160142055488	0.954139978769	-0.230095298426	0.154147340961	0.257984718286	-0.0827297733289	-0.0376208658216	0.626370864862	-0.122792968372	0.00252879204032	0.341152681591	-0.0399366489654	0.418834556244	-24.2969629482	-37.4172957905	1.22652509
99	1.20606452961	-1.20369500652	1.84031732557	5.64905934851	-1.22010943983	2.97570673572	0.199714623841	-0.441621169214	-0.412483275912	1.70658630982	0.298698064561	0.136168823105	0.691480912883	-0.476554907046	-0.425057513016	1.09856058065	-0.154173915285	-0.186384962991	0.501947678107	0.0368593163704	0.481035494694	-15.9982849431	-39.4886740284	10.5514669158
100	1.19657026363	-0.347253840526	0.407613042588	3.55220094953	0.459327602494	1.10979639921	0.0874934512843	-0.151512870502	0.0227864856808	1.00261908993	0.0492519297336	-0.510903138442	0.217119184841	0.0159288966468	-0.0728281307436	0.583886382672	-0.0731818950443	-0.0947831472408	0.352697610716	-0.0374870869394	0.366907808539	-17.3964705445	-17.6997203975	6.18739895537
101	2.83176978533	1.30107824822	-0.828406238589	4.41915994683	-1.16527848021	2.47748833353	-0.0941351812311	-0.0635128472087	0.0168532075736	-0.612808425468	0.121561143354	0.460773342371	0.118469806545	0.146132892744	-0.0330925018918	0.388138021211	0.025156569261	-0.121808542294	0.303234009435	0.0172972353683	0.371181571425	-43.087049374	-27.0702171806	-26.7638944376
102	4.54590032079	0.639056399339	-0.0523745734874	4.59972276507	-0.22744975376	3.67421419314	-0.0614159306733	-0.0393390246712	-0.0323408507797	-0.522216329123	0.0390499350323	-0.0626341966025	0.243267257851	0.180489242551	0.0151825614891	0.395854222206	0.07197228654	-0.0509819597184	0.297917512952	0.0281828106813	0.402872950967	-37.704675965	-36.5430746084	-24.1889043645
103	5.28472654786	0.111999049075	1.17467948515	8.40998758542	-4.19909738698	9.34326699347	-0.291047942787	0.878123174573	-0.363425914117	-1.5890772418	-0.227310089255	-0.0739486060769	0.914976218735	1.18708178676	0.585793423934	1.13508840509	0.0417024108199	-0.205716238178	0.557258087497	-0.036290617655	0.580112369947	-42.9378999089	-42.3419194905	-38.2249517902
104	1.86987758993	-1.09343965225	0.487020705402	0.623635518109	-0.357256407107	1.53014988293	0.0491057430712	0.10728234544	-0.0661693275626	-0.583834282061	0.127137337804	1.17577171324	0.208078559864	-0.432162037565	-0.255502848279	0.519041102659	-0.00701563825187	-0.354665118587	0.470646096509	0.121818684029	0.932637496508	-61.3899029319	-25.9681913441	-30.9140670982
105	1.20029563158	0.6268373886	0.307497342107	3.11605341909	-0.0381111260975	1.32793946902	0.01081890483	0.0515554264694	0.0758428672043	-0.500551926526	0.0822689680734	0.581687829895	0.0191000472277	-0.022008888013	-0.0518826997129	0.336859946606	0.0274277566306	-0.0527041848109	0.308083866635	0.0295036411283	0.377996247763	-40.711472057	-16.1299465418	-24.6842865548
106	4.34192206313	-0.951180379578	-0.401664759237	5.69563815263	-0.694134653265	3.6535381774	-0.195857547722	0.961350477301	0.297125319119	-1.09635917961	0.289584150447	-0.0530202908606	-0.143519859102	0.294268407871	-0.115191588137	0.824998961006	-0.122364219554	0.0289025327656	0.535508194474	0.00570874331093	0.281807418047	-29.6190526186	-4.56315770482	-38.2450761604

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 66 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 67 through 96 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 97 through 124 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 125 through 254 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 255 through 304 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 305 through 392 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 393 through 420 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 6 through 66 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 67 through 96 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 97 through 141 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 142 through 255 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 256 through 304 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 305 through 420 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 6 through 57 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 58 through 96 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 97 through 124 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 125 through 420 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 6 through 57 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 58 through 95 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 96 through 124 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 125 through 392 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 393 through 420 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 6 through 66 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 67 through 96 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 97 through 124 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 125 through 254 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 255 through 304 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 305 through 392 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 393 through 420 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 6 through 66 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 67 through 96 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 97 through 124 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 125 through 254 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 255 through 304 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 305 through 392 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 393 through 420 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 6 through 57 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 58 through 96 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 97 through 141 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 142 through 420 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 6 through 66 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 67 through 96 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 97 through 141 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 142 through 392 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 393 through 420 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 6 through 57 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 58 through 96 )
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 97 through 141 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 142 through 208 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 209 through 304 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 305 through 392 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 393 through 420 )
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 6 through 57 )
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 58 through 96 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 97 through 124 )
56	X-RAY DIFFRACTION	56	chain 'J' and (resid 125 through 392 )
57	X-RAY DIFFRACTION	57	chain 'J' and (resid 393 through 420 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 6 through 57 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 58 through 96 )
60	X-RAY DIFFRACTION	60	chain 'K' and (resid 97 through 124 )
61	X-RAY DIFFRACTION	61	chain 'K' and (resid 125 through 208 )
62	X-RAY DIFFRACTION	62	chain 'K' and (resid 209 through 420 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 6 through 66 )
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 67 through 96 )
65	X-RAY DIFFRACTION	65	chain 'L' and (resid 97 through 124 )
66	X-RAY DIFFRACTION	66	chain 'L' and (resid 125 through 304 )
67	X-RAY DIFFRACTION	67	chain 'L' and (resid 305 through 420 )
68	X-RAY DIFFRACTION	68	chain 'M' and (resid 6 through 96 )
69	X-RAY DIFFRACTION	69	chain 'M' and (resid 97 through 141 )
70	X-RAY DIFFRACTION	70	chain 'M' and (resid 142 through 420 )
71	X-RAY DIFFRACTION	71	chain 'N' and (resid 6 through 57 )
72	X-RAY DIFFRACTION	72	chain 'N' and (resid 58 through 96 )
73	X-RAY DIFFRACTION	73	chain 'N' and (resid 97 through 124 )
74	X-RAY DIFFRACTION	74	chain 'N' and (resid 125 through 254 )
75	X-RAY DIFFRACTION	75	chain 'N' and (resid 255 through 420 )
76	X-RAY DIFFRACTION	76	chain 'O' and (resid 6 through 66 )
77	X-RAY DIFFRACTION	77	chain 'O' and (resid 67 through 96 )
78	X-RAY DIFFRACTION	78	chain 'O' and (resid 97 through 124 )
79	X-RAY DIFFRACTION	79	chain 'O' and (resid 125 through 392 )
80	X-RAY DIFFRACTION	80	chain 'O' and (resid 393 through 420 )
81	X-RAY DIFFRACTION	81	chain 'P' and (resid 6 through 57 )
82	X-RAY DIFFRACTION	82	chain 'P' and (resid 58 through 96 )
83	X-RAY DIFFRACTION	83	chain 'P' and (resid 97 through 124 )
84	X-RAY DIFFRACTION	84	chain 'P' and (resid 125 through 208 )
85	X-RAY DIFFRACTION	85	chain 'P' and (resid 209 through 255 )
86	X-RAY DIFFRACTION	86	chain 'P' and (resid 256 through 392 )
87	X-RAY DIFFRACTION	87	chain 'P' and (resid 393 through 420 )
88	X-RAY DIFFRACTION	88	chain 'Q' and (resid 6 through 57 )
89	X-RAY DIFFRACTION	89	chain 'Q' and (resid 58 through 124 )
90	X-RAY DIFFRACTION	90	chain 'Q' and (resid 125 through 420 )
91	X-RAY DIFFRACTION	91	chain 'R' and (resid 6 through 57 )
92	X-RAY DIFFRACTION	92	chain 'R' and (resid 58 through 96 )
93	X-RAY DIFFRACTION	93	chain 'R' and (resid 97 through 141 )
94	X-RAY DIFFRACTION	94	chain 'R' and (resid 142 through 255 )
95	X-RAY DIFFRACTION	95	chain 'R' and (resid 256 through 370 )
96	X-RAY DIFFRACTION	96	chain 'R' and (resid 371 through 420 )
97	X-RAY DIFFRACTION	97	chain 'W' and (resid 6 through 57 )
98	X-RAY DIFFRACTION	98	chain 'W' and (resid 58 through 96 )
99	X-RAY DIFFRACTION	99	chain 'W' and (resid 97 through 141 )
100	X-RAY DIFFRACTION	100	chain 'W' and (resid 142 through 420 )
101	X-RAY DIFFRACTION	101	chain 'T' and (resid 6 through 57 )
102	X-RAY DIFFRACTION	102	chain 'T' and (resid 58 through 96 )
103	X-RAY DIFFRACTION	103	chain 'T' and (resid 97 through 124 )
104	X-RAY DIFFRACTION	104	chain 'T' and (resid 125 through 208 )
105	X-RAY DIFFRACTION	105	chain 'T' and (resid 209 through 392 )
106	X-RAY DIFFRACTION	106	chain 'T' and (resid 393 through 420 )