PDB-6nru: Crystal Structure of the Alpha-ribazole Phosphatase from Shigella...

Basic information

• Entry: Database: PDB / ID: 6nru
• Title: Crystal Structure of the Alpha-ribazole Phosphatase from Shigella flexneri
• Components: CobC
• Keywords: HYDROLASE / Histidine phosphatase domain / PhpB / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function:

adenosylcobalamin/alpha-ribazole phosphatase / alpha-ribazole phosphatase activity / cobalamin biosynthetic process

Domain/homology:

Alpha-ribazole phosphatase, CobC / Phosphoglycerate/bisphosphoglycerate mutase, active site / Phosphoglycerate mutase family phosphohistidine signature. / Phosphoglycerate mutase family / Phosphoglycerate mutase-like / Histidine phosphatase superfamily, clade-1 / Histidine phosphatase superfamily (branch 1) / Histidine phosphatase superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta

Component:

DI(HYDROXYETHYL)ETHER / Adenosylcobalamin/alpha-ribazole phosphatase

• Biological species: Shigella flexneri 2a (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.505 Å
• Authors: Kim, Y. / Gu, M. / Shatsman, S. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)		United States

• Citation: Journal: To Be Published; Title: Crystal Structure of the Alpha-ribazole Phosphatase from Shigella flexneri; Authors: Kim, Y. / Gu, M. / Shatsman, S. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Jan 24, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 6, 2019	Provider: repository / Type: Initial release
Revision 1.1	Dec 18, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Oct 23, 2024	Group: Data collection / Database references / Structure summary Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Assembly

Deposited unit

A: CobC

B: CobC

C: CobC

D: CobC

E: CobC

F: CobC

G: CobC

H: CobC

I: CobC

J: CobC

K: CobC

L: CobC

hetero molecules

Summary:

• 292 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	292,195	63
Polymers	287,593	12
Non-polymers	4,603	51
Water	12,611	700

1

A: CobC

hetero molecules

Summary:

• defined by author&software
• 24.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,521	6
Polymers	23,966	1
Non-polymers	555	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

2

B: CobC

hetero molecules

Summary:

• defined by author&software
• 24.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,158	3
Polymers	23,966	1
Non-polymers	192	2
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

3

C: CobC

hetero molecules

Summary:

• defined by author&software
• 24.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,537	6
Polymers	23,966	1
Non-polymers	571	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

4

D: CobC

hetero molecules

Summary:

• defined by author&software
• 24.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,194	4
Polymers	23,966	1
Non-polymers	228	3
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

5

E: CobC

hetero molecules

Summary:

• defined by author&software
• 24.3 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,264	4
Polymers	23,966	1
Non-polymers	298	3
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

6

F: CobC

hetero molecules

Summary:

• defined by author&software
• 24.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,530	8
Polymers	23,966	1
Non-polymers	564	7
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

7

G: CobC

hetero molecules

Summary:

• defined by author&software
• 24.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,356	5
Polymers	23,966	1
Non-polymers	390	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

8

H: CobC

hetero molecules

Summary:

• defined by author&software
• 24.3 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,326	5
Polymers	23,966	1
Non-polymers	360	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

9

I: CobC

hetero molecules

Summary:

• defined by author&software
• 24.3 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,348	6
Polymers	23,966	1
Non-polymers	382	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

10

J: CobC

hetero molecules

Summary:

• defined by author&software
• 24.3 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,256	5
Polymers	23,966	1
Non-polymers	290	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

11

K: CobC

hetero molecules

Summary:

• defined by author&software
• 24.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,194	4
Polymers	23,966	1
Non-polymers	228	3
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

12

L: CobC

hetero molecules

Summary:

• defined by author&software
• 24.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,512	7
Polymers	23,966	1
Non-polymers	546	6
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

Unit cell

Length a, b, c (Å)	52.518, 308.038, 97.167
Angle α, β, γ (deg.)	90.00, 90.10, 90.00
Int Tables number	4
Space group name H-M	P1211

Components

Protein , 1 types, 12 molecules A B C D E F G H I J K L

#1: Protein

A B C D E F G H I J K L
CobC

Details:

Mass: 23966.070 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Shigella flexneri 2a (bacteria) / Gene: cobC_1, SAMEA3891773_00492 / Plasmid: pMCSG28 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: A0A2Y2SF70, adenosylcobalamin/alpha-ribazole phosphatase

Non-polymers , 7 types, 751 molecules

#2: Chemical

A-301 A-302 B-301 B-302 C-301 C-302 D-301 D-302 E-301 E-302 F-301 F-302 G-301 G-302 H-301 H-302 I-301 I-302 J-301 J-302 ...
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: SO₄

#3: Chemical

A-303 C-305 ChemComp-PG4 / TETRAETHYLENE GLYCOL

Details:

Mass: 194.226 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM

#4: Chemical

A-304 E-303 F-304 F-305 G-303 H-303 L-304 L-305 L-306
ChemComp-PEG / DI(HYDROXYETHYL)ETHER

Details:

Mass: 106.120 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₄H₁₀O₃

#5: Chemical

A-305 F-306 F-307 H-304 I-305 J-304
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL

Details:

Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂

#6: Chemical

C-303 C-304 G-304 I-304
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃

#7: Chemical

D-303 F-303 I-303 J-303 K-303 L-303
ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cl

#8: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 700 / Source method: isolated from a natural source / Formula: H₂O

Details

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.77 ų/Da / Density % sol: 55.52 %
• Crystal grow: Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7.9 / Details: 1 M lithium sulfate, 2 %(w/v) PEG8000

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9796 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 9, 2011
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9796 Å / Relative weight: 1
• Reflection: Resolution: 2.5→50 Å / Num. obs: 104835 / % possible obs: 99.9 % / Redundancy: 5.1 % / B_iso Wilson estimate: 46 Ų / R_merge(I) obs: 0.096 / Net I/σ(I): 21.4
• Reflection shell: Resolution: 2.5→2.54 Å / Redundancy: 5.2 % / R_merge(I) obs: 0.408 / Mean I/σ(I) obs: 3.6 / Num. unique obs: 5159 / % possible all: 100

Processing

Software

Name	Version	Classification
PHENIX	(1.13_2998: ???)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing
MLPHARE		phasing

Refinement

Method to determine structure: SAD / Resolution: 2.505→45.393 Å / Cross valid method: FREE R-VALUE / σ(F): 0.52 / Phase error: 23.08

	Rfactor	Num. reflection	% reflection
Rfree	0.2182	5340	5.11 %
Rwork	0.179	-	-
obs	0.1825	104735	99.44 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
• Displacement parameters: B_iso mean: 57.4 Ų

Refinement step

Cycle: LAST / Resolution: 2.505→45.393 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19706	0	263	700	20669

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	20444
X-RAY DIFFRACTION	f_angle_d	0.553	27708
X-RAY DIFFRACTION	f_dihedral_angle_d	23.602	7403
X-RAY DIFFRACTION	f_chiral_restr	0.047	2945
X-RAY DIFFRACTION	f_plane_restr	0.002	3612

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.5058-2.549	0.2919	261	0.2591	4587	X-RAY DIFFRACTION	89
2.549-2.5953	0.2815	283	0.25	4945	X-RAY DIFFRACTION	94
2.5953-2.6452	0.2714	256	0.2622	5054	X-RAY DIFFRACTION	95
2.6452-2.6992	0.279	295	0.2547	4950	X-RAY DIFFRACTION	94
2.6992-2.7579	0.336	263	0.2336	5036	X-RAY DIFFRACTION	95
2.7579-2.822	0.2934	248	0.2367	4907	X-RAY DIFFRACTION	95
2.822-2.8925	0.2587	284	0.2271	5004	X-RAY DIFFRACTION	95
2.8925-2.9707	0.2577	256	0.2231	4990	X-RAY DIFFRACTION	95
2.9707-3.0581	0.2625	262	0.2227	5006	X-RAY DIFFRACTION	95
3.0581-3.1567	0.2917	249	0.2172	4980	X-RAY DIFFRACTION	95
3.1567-3.2695	0.2775	233	0.2125	5034	X-RAY DIFFRACTION	96
3.2695-3.4003	0.2658	251	0.2117	4957	X-RAY DIFFRACTION	95
3.4003-3.5549	0.2095	261	0.1856	5038	X-RAY DIFFRACTION	95
3.5549-3.7421	0.1977	262	0.1767	5020	X-RAY DIFFRACTION	95
3.7421-3.9763	0.1952	271	0.1559	4943	X-RAY DIFFRACTION	95
3.9763-4.2828	0.193	256	0.1433	4990	X-RAY DIFFRACTION	95
4.2828-4.713	0.1686	289	0.1309	4954	X-RAY DIFFRACTION	94
4.713-5.393	0.1605	258	0.1373	5013	X-RAY DIFFRACTION	95
5.393-6.787	0.2209	289	0.1642	4987	X-RAY DIFFRACTION	94
6.787-35.8002	0.1818	313	0.1554	4984	X-RAY DIFFRACTION	94

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	2.1389	3.0362	-0.6053	4.8873	-0.5713	7.8	-0.0984	-0.0126	0.0702	0.2734	-0.1722	-0.385	0.2749	-0.0348	0.1676	0.5497	0.1294	-0.113	0.2056	-0.0213	0.5552	31.0465	17.9633	38.4209
2	1.4942	0.1057	1.0743	2.0732	-0.5958	3.7137	-0.1353	0.1668	0.0257	0.0161	0.0162	0.2288	-0.188	-0.0462	0.1558	0.3026	-0.0713	0.0268	0.3399	0.0203	0.3908	25.6371	61.3345	3.3986
3	3.9796	-1.895	-0.618	7.177	-2.495	1.3343	-0.1202	0.3864	-0.7758	-0.5208	0.2351	0.7996	0.5261	-0.407	-0.0769	0.7425	-0.1522	0.0835	0.3278	-0.0815	0.496	28.9765	53.8843	-5.2919
4	3.0443	1.9886	2.6622	2.7195	1.3399	2.464	0.7922	-0.2689	-0.3349	0.9463	0.442	0.6441	0.2921	-0.5246	-1.2669	0.6544	-0.0341	0.0441	0.4302	0.0365	0.5863	33.65	56.5452	17.8831
5	1.7277	1.0795	-0.8023	0.9953	-1.2093	5.6978	0.1101	-0.4241	-0.3208	0.4383	-0.0414	-0.0529	0.0363	0.1454	-0.0611	0.6496	0.1265	0.0285	0.4517	0.1031	0.383	41.677	59.548	15.423
6	3.3096	1.6535	-0.4409	2.8608	0.1341	1.7158	-0.0019	-0.2693	-0.4489	-0.227	-0.0643	-0.1292	0.2939	0.2022	0.0684	0.5037	-0.0017	-0.0234	0.2151	0.0587	0.323	39.4437	64.8122	-1.0649
7	4.5339	-1.927	-2.1491	3.1136	-0.387	2.064	-0.1224	1.2581	0.2312	-0.3475	-0.1201	0.0596	0.8433	-0.4212	0.1767	0.6527	0.0019	0.161	0.3582	-0.1355	0.3784	36.7525	69.3479	-10.0647
8	2.2567	0.0825	-0.1851	3.107	-0.247	0.4942	-0.1164	0.2599	-0.1396	-0.3753	0.1486	-0.0575	-0.4068	-0.1107	-0.0707	0.6552	0.0289	0.0267	0.4726	0.0821	0.335	16.9072	76.1754	26.61
9	2.478	1.7845	-1.5501	2.4861	0.6245	3.5235	0.1804	0.4383	0.5287	-0.4181	-0.1249	0.4569	-0.4738	-0.5071	-0.0696	0.7063	0.1341	-0.1123	0.3603	0.0963	0.5041	6.9846	79.8823	31.0026
10	5.2631	-1.35	-3.0174	1.4124	1.0828	4.1348	0.1516	0.3195	0.6557	-0.682	0.0012	0.0745	-0.4283	0.0492	-0.0971	0.9393	-0.0818	-0.0575	0.4909	0.0967	0.5492	34.6779	76.933	22.8496
11	2.9119	-0.5848	-1.5104	1.6845	-0.0941	1.9988	-0.1607	-0.0649	0.5723	-0.006	0.338	-0.1545	-0.3744	0.2643	-0.1844	0.6382	-0.1094	0.0432	0.3058	-0.0166	0.5066	22.7149	80.4596	40.0271
12	3.1383	1.6098	1.0123	1.2172	0.6187	2.9977	-0.0829	0.011	0.4165	0.0526	-0.1291	0.4109	0.2192	0.1258	0.1838	0.5773	0.0441	0.0661	0.186	0.044	0.6206	16.4873	68.9683	40.2991
13	2.4368	-0.2037	0.4896	3.5332	0.6502	1.7598	0.0704	0.5522	0.2812	-0.5704	-0.2046	0.4935	-0.4543	0.1279	0.1638	0.6108	0.0277	-0.1119	0.285	0.0328	0.4252	54.5851	128.0568	42.4908
14	2.3115	-0.8481	1.4079	2.6974	-0.5635	3.9605	0.2391	-0.1403	0.1044	0.2448	-0.0252	0.8867	0.0394	-0.235	-0.2045	0.4767	0.0301	0.0693	0.2271	0.0491	0.6611	51.5456	128.7158	54.1489
15	5.3411	2.7948	0.6896	6.9374	-1.6869	4.6058	0.3473	-0.1753	0.037	0.3771	0.0322	0.5916	-1.1574	-0.5151	-0.3523	0.6024	0.0962	-0.0282	0.2356	-0.0338	0.46	54.1887	135.9851	52.2235
16	5.0209	0.2764	-1.0172	0.3885	0.3023	0.5408	-0.7297	1.0089	0.5848	0.4366	-0.172	-0.0928	-0.5457	0.0848	0.6028	0.9439	-0.1476	-0.1836	0.3396	0.1356	0.4203	59.8661	131.9056	30.814
17	8.0493	-0.4778	3.2972	7.384	0.012	2.9159	-0.4283	0.6915	0.2119	-0.6196	0.1537	0.5532	-0.4318	0.4946	0.2356	0.4846	-0.0696	-0.129	0.4563	0.0228	0.5245	65.3815	126.2847	24.6367
18	1.3749	1.0417	1.7177	0.9836	0.8534	5.948	-0.0753	0.3378	0.5922	-0.2696	-0.2348	-0.1424	-1.2603	0.3262	0.2838	0.5199	-0.0445	-0.0838	0.3034	0.1205	0.5006	71.8214	132.8952	46.5362
19	5.0332	0.0643	-2.1021	4.0321	0.0096	1.7122	-0.1689	-0.3668	-0.2998	0.0547	0.0867	-0.2702	-0.5239	0.0442	0.0974	0.4083	0.0623	-0.1116	0.2514	0.0438	0.3391	65.5579	128.105	52.2515
20	3.9342	0.0467	-2.0972	1.4668	0.2188	3.2188	-0.2946	0.125	0.3659	-0.8152	0.3976	0.3159	0.423	0.1337	-0.1216	0.6245	-0.0033	-0.1758	0.2534	0.0095	0.4311	65.1376	119.0712	44.4468
21	3.8821	-3.0969	3.9633	5.1562	-0.1061	7.5937	-0.5554	-1.235	-0.6099	1.041	0.0082	-0.3331	-0.3492	-0.1658	0.5906	0.4854	0.0718	0.0298	0.3302	0.1866	0.6036	69.4661	120.5143	58.1694
22	5.1179	-2.5286	-1.8002	6.5359	-0.7544	1.1391	-0.0916	-0.5007	-0.7156	0.748	-0.4753	0.9288	0.0788	0.9092	-0.0093	0.5951	0.0576	0.1342	0.3986	0.1146	0.3671	56.1969	118.853	59.0449
23	1.3614	0.1265	-0.8523	1.3542	1.2502	1.9325	-0.2193	-0.0405	-0.1056	-0.0659	-0.0286	0.0303	-0.0149	-0.0436	0.2349	0.3918	0.0508	-0.0034	0.1804	0.0517	0.4129	34.4554	87.6076	-14.6465
24	4.5096	2.1345	-0.6164	6.3237	-0.7797	7.5246	-0.1386	0.3398	0.2766	0.6078	0.0495	1.405	-0.6145	-0.4018	0.0204	0.5034	-0.0028	0.1159	0.1899	-0.0352	0.5813	29.5191	93.4388	-6.7499
25	3.567	-1.1821	-4.2245	0.906	1.6637	5.0771	-0.0855	-0.1671	-0.3851	0.013	-0.1881	0.2612	-0.276	0.398	0.2834	0.4531	-0.0923	-0.0507	0.3266	0.0007	0.3647	51.0883	89.8868	-11.9668
26	3.21	-1.0526	2.2985	2.364	-0.7799	4.5029	0.2925	-0.043	0.1161	0.2974	-0.1469	0.1004	0.027	0.2533	-0.1195	0.3891	-0.0276	0.1224	0.223	0.0459	0.3094	38.5772	81.748	-1.1402
27	1.2491	1.2696	0.1115	3.8913	-0.6164	2.5116	0.0091	-0.1644	0.1497	0.2952	0.0022	0.4141	0.0076	-0.2841	-0.0132	0.3739	0.0696	-0.0259	0.2307	0.0215	0.5571	33.0267	140.6386	6.8131
28	7.4345	0.2226	0.722	4.0504	-0.185	3.1625	-0.118	-0.2774	0.3591	0.1815	-0.3828	0.7372	-0.6174	0.0011	0.496	0.5978	0.0633	-0.0836	0.2324	-0.0561	0.5811	36.0797	148.0892	10.1939
29	4.6201	-1.5218	-0.709	1.276	-0.7254	4.5524	-0.2987	-0.0026	-0.5142	-0.6497	0.1076	0.5211	0.9913	0.1617	0.1657	0.8955	0.0408	-0.1718	0.3983	-0.0054	0.4496	38.7834	138.5897	-16.1426
30	6.3251	-1.5567	2.2822	5.5295	-1.9602	5.5597	-0.2933	0.2907	0.5726	0.3873	-0.2588	-0.6936	-0.7565	0.5267	0.5097	0.4396	0.0024	-0.0885	0.2468	0.1075	0.389	49.4439	142.3548	6.2586
31	4.1343	-2.4081	-0.5297	1.7655	0.2719	3.3447	-0.0914	0.3177	0.1286	0.0171	-0.1043	0.2141	0.1439	0.3886	0.2545	0.4458	0.0065	0.0382	0.2634	0.0945	0.3714	43.7875	131.0389	1.9292
32	2.4591	-0.5698	-1.0908	1.7606	0.6841	0.7434	0.2842	-0.6197	0.1236	0.7367	-0.0392	-0.0799	0.1212	0.1931	-0.3264	0.5707	-0.0166	-0.062	0.237	0.0433	0.3917	44.4137	130.9587	15.1249
33	0.6695	0.1004	0.1389	2.3397	-0.0372	2.2012	0.1044	-0.1063	-0.0769	0.5996	0.0804	0.4531	-0.0523	-0.1195	-0.1697	0.6899	-0.0472	0.1732	0.2882	-0.0059	0.5327	37.7224	112.2606	20.052
34	2.8811	-3.5538	-1.3152	4.9211	0.3243	4.1421	-0.1024	-0.0585	-0.4584	0.042	0.1452	0.8698	0.1206	-0.3369	-0.0437	0.9866	-0.1329	-0.0162	0.2911	-0.0502	0.6684	34.3529	104.5539	17.3224
35	5.1699	0.5532	2.5565	3.0497	1.4869	3.5642	-0.2303	-0.318	0.1267	0.8083	0.1707	-0.2085	-0.0817	0.335	0.0529	0.8008	0.0631	-0.215	0.386	0.0019	0.404	60.8205	111.534	25.8167
36	6.6394	-0.1216	5.6996	0.1193	-0.3348	5.1021	0.0184	0.7955	-0.5598	-0.1621	0.1104	-0.0174	0.3695	0.8244	-0.105	0.6612	-0.0429	0.014	0.3881	-0.1074	0.3847	54.9645	107.9042	9.9098
37	4.2388	-0.234	-0.5228	4.5283	-0.9861	1.3964	0.3654	0.4687	0.0236	-0.0717	-0.2595	0.1424	0.3937	-0.1132	-0.0657	0.502	-0.055	0.0002	0.3306	-0.0475	0.2031	41.3428	117.2766	7.6905
38	2.2693	-1.2269	-0.1301	2.9789	-0.458	2.7765	0.1956	-0.1007	-0.4387	0.0128	0.1758	0.9385	-0.045	-0.0648	-0.3698	0.4513	-0.0056	-0.0609	0.3018	0.0129	0.5667	4.6836	48.9453	44.2625
39	4.8191	0.2258	-3.2262	6.5866	-5.9062	9.532	-0.2668	0.3547	-0.6352	-0.4615	0.6313	0.8151	1.2374	-0.7342	-0.3228	0.5552	0.0295	-0.0632	0.2675	-0.0301	0.7457	8.8832	42.9808	36.0997
40	0.5368	0.2518	0.1499	2.1358	-0.8699	3.1696	0.1188	-0.2426	-0.4649	0.1781	0.1246	0.0441	-0.1033	-0.0557	-0.2561	0.5165	0.0924	0.0314	0.2753	0.042	0.5971	16.2414	47.47	56.6729
41	2.4106	0.4677	2.0533	2.7074	-0.2012	2.295	0.1588	-0.3364	-0.1425	-0.392	-0.0741	0.3991	-0.4352	-0.2436	-0.1007	0.6382	0.128	0.0772	0.2703	-0.0321	0.4816	17.9606	54.1955	43.2649
42	9.611	0.3375	-0.6149	2.0645	1.0696	2.6294	-0.6045	0.3191	-0.0301	-0.2516	-0.033	-0.0452	0.0008	-0.1582	0.7216	0.6032	0.0248	-0.0007	0.2807	0.0758	0.3946	18.1102	57.4248	33.4232
43	2.2139	0.525	-2.2675	0.8642	-0.3801	2.4314	-0.1467	-0.3994	-1.4131	-0.2624	-0.2303	0.029	0.2976	-0.1616	0.5012	0.6608	0.1062	-0.0472	0.2885	-0.0165	0.7325	41.2019	10.1533	-16.6082
44	2.3909	-1.3122	-0.4588	4.0905	-0.6215	3.2067	0.6742	-0.6942	0.3973	-0.4116	0.2908	-0.0003	1.1379	-0.4401	-0.8761	0.6214	-0.1643	-0.1467	0.4733	-0.055	0.8334	28.796	4.4135	-13.6327
45	4.8906	1.3609	0.8464	8.4894	-2.1831	0.8579	-0.0508	0.9562	-1.2491	-1.0212	0.0246	0.4626	0.7629	0.1007	0.1405	0.9113	0.0701	-0.1061	0.3914	-0.099	0.5748	44.7922	7.9539	-23.6549
46	3.9479	-0.3426	1.5895	5.5303	-2.2442	3.9503	0.0995	0.7313	-0.9179	-0.7517	-0.038	0.541	1.6515	0.1806	-0.0564	0.9863	0.0388	-0.0865	0.3497	-0.1102	0.6003	44.9731	0.6089	-20.3198
47	3.7158	-0.9936	1.5374	7.7888	3.7689	3.0711	0.4505	-0.2837	1.1694	0.911	-0.8254	1.7938	0.9917	-0.6226	0.2531	0.7247	0.0024	-0.1541	0.5387	-0.039	1.097	28.7683	3.2985	-5.0415
48	2.1748	2.5204	2.8405	8.038	2.1468	7.4915	-0.6492	-0.6722	-0.1641	1.0265	-0.5112	1.3682	-0.1563	-1.2237	1.1151	0.7526	0.0863	0.1416	0.6631	-0.0991	0.8947	21.1293	9.9714	1.4981
49	5.8008	1.6469	0.3963	4.4458	-1.0749	2.1773	0.6692	-0.5006	-0.4612	0.3102	-0.3018	0.3114	0.2602	-0.1448	-0.288	0.5298	-0.0449	-0.002	0.2952	0.0784	0.465	42.608	5.0228	0.3702
50	7.1433	-0.2738	-1.2755	3.4832	-0.1412	3.8986	-0.2693	-0.585	-0.9713	-0.1487	0.0435	0.0629	0.4662	0.4352	0.2674	0.5642	-0.0074	0.0799	0.2577	0.078	0.6045	53.8624	5.8723	-15.1307
51	5.9473	-0.7294	-2.0063	7.6904	0.2909	4.6167	0.3711	-0.9779	0.1043	0.3438	0.3575	-0.3243	-0.1626	-0.0309	-0.6204	0.4024	-0.0056	-0.0941	0.3447	0.0035	0.4627	44.3771	15.1894	-3.0851
52	2.7265	0.0071	2.5738	2.572	0.3272	3.9159	0.0821	0.4706	0.3687	-0.2325	-0.3482	-0.0216	-0.1882	0.4711	0.2672	0.5287	-0.028	-0.0705	0.1639	0.021	0.6679	46.6681	16.3212	-13.8984
53	6.2642	0.2077	5.1462	1.5136	-0.2455	9.17	1.0235	0.549	-0.4197	0.0246	-0.2822	-0.1125	1.5632	1.2414	-0.4133	0.579	0.0952	-0.1374	0.2164	-0.0294	0.6376	53.1707	18.0975	-15.6675
54	3.5733	0.6544	1.0904	3.1336	0.0305	2.4098	0.0836	0.4275	-0.0232	-0.7432	-0.066	-0.694	0.2371	0.5624	0.0042	0.5337	0.0749	0.2239	0.3875	0.1747	0.4956	55.9178	36.4883	-20.1708
55	4.4152	1.6643	-1.9703	5.2762	-0.1438	4.3426	0.0628	0.7762	0.6641	-0.9455	-0.0962	0.311	-0.5134	-0.0942	0.021	0.5271	0.148	-0.0258	0.4352	0.117	0.4403	45.8773	41.9321	-20.7916
56	4.4038	-3.1083	0.4085	2.9499	-0.2826	0.3923	0.6511	0.2517	0.3836	-0.8271	-0.3341	-0.7404	0.0908	0.2491	-0.3158	0.7101	0.02	0.038	0.4206	0.0553	0.9022	66.038	39.5634	-7.1782
57	5.9057	0.5368	2.154	2.806	-0.3003	1.4856	0.2144	-0.5193	-0.0733	0.788	0.0553	-0.1364	-0.3051	-0.1892	-0.2658	0.6424	-0.0218	0.1173	0.3106	0.0146	0.559	55.0168	38.6409	0.1844
58	2.0606	0.9394	0.5043	4.0666	-2.8927	6.8381	0.1997	-0.327	0.0794	-0.2098	0.1134	-0.148	0.2916	-0.0985	-0.2137	0.2749	0.0401	0.034	0.2617	-0.0089	0.3404	49.0896	31.5206	-8.6176
59	5.9079	-1.9369	-2.6934	5.2617	0.2283	6.6649	-0.0286	0.0842	0.0429	-0.3508	-0.0427	0.4463	-0.4645	-0.6655	0.0846	0.2938	0.0384	-0.0925	0.2591	-0.006	0.332	40.2696	27.3568	-12.8711
60	2.1234	-0.9678	3.0023	1.6294	-0.8317	5.4922	-0.2166	-0.3509	-0.0336	0.0247	0.0712	-0.1126	-0.266	-0.4507	0.1315	0.2844	0.0081	-0.0259	0.3259	-0.0291	0.3151	12.1794	100.1543	-34.003
61	5.7217	-0.9116	1.4021	4.3183	0.4748	5.8092	0.0069	-0.4972	-0.4847	-0.3635	0.3543	0.4279	0.0341	-0.471	-0.2929	0.2751	-0.0386	0.0058	0.1658	0.0818	0.3629	1.7647	99.3583	-40.07
62	1.8403	-0.1319	-2.392	8.8907	1.5021	4.2116	0.0563	0.2855	-0.2942	0.1728	-0.1483	0.0715	0.9657	-0.532	0.1043	0.3821	-0.0432	-0.1043	0.3303	0.0241	0.2817	5.6108	92.2201	-41.2377
63	2.3469	-1.0542	1.5877	2.4231	-1.2622	5.9862	0.0067	0.0291	-0.1387	-0.0947	-0.2192	-0.6208	-0.2607	0.4364	0.2088	0.2961	-0.0059	-0.0099	0.281	0.0523	0.4035	27.2234	99.8479	-35.2267
64	4.1993	0.3627	-0.5681	2.8112	-1.3142	0.6133	-0.1998	0.1138	0.3937	-0.1614	0.0872	-0.0297	0.0552	0.1192	0.0698	0.5746	0.089	0.0732	0.2206	-0.0031	0.4078	14.4279	105.6169	-46.5049
65	8.5502	-0.7552	-6.0266	0.8193	0.0337	7.6695	-0.0223	0.8498	-0.4123	-0.6206	-0.3197	-0.0711	-0.0176	-0.7083	0.3758	0.6313	0.0703	-0.0111	0.2514	-0.0328	0.3921	6.3848	109.7211	-50.4281
66	0.3763	-0.295	-0.5773	2.2883	1.6205	1.9391	-0.2256	-0.0884	0.1501	-0.3964	-0.3273	0.5143	0.2035	-0.1764	0.5219	0.7397	0.0905	-0.1436	0.3161	-0.0284	0.749	21.0462	-2.9059	31.8304
67	2.8244	-0.3607	0.912	5.6873	-0.1486	2.5115	0.1028	0.3518	-0.4181	-0.6796	0.0157	0.0448	0.0166	-0.0191	-0.0329	0.7208	0.0056	-0.1578	0.215	-0.0314	0.5452	31.2732	-6.4956	27.6162
68	4.1067	-0.0498	-1.6627	2.8483	1.9095	3.2648	-0.1584	0.1046	-0.3362	0.6863	-0.633	1.3564	0.1037	-0.6219	0.7215	0.6359	-0.0632	0.1606	0.4424	-0.2058	0.9417	14.9341	-3.5282	45.7725
69	1.704	-0.2637	-0.0211	3.6897	-1.4796	3.9933	-0.0533	-0.13	-0.036	0.1877	-0.1826	-0.2335	-0.1165	-0.1794	0.2044	0.6647	-0.054	-0.0438	0.1847	-0.0824	0.6895	32.7588	4.4172	38.468
70	6.4358	-2.1311	0.126	4.4578	1.6938	3.2283	0.1941	-0.1952	-0.1784	-1.4144	0.131	-0.8928	0.0098	0.1917	-0.2782	0.716	-0.0481	0.2764	0.251	0.013	0.5496	38.386	26.6153	29.1945
71	3.8642	-0.4447	-0.6082	5.5216	2.0292	3.5538	0.2439	0.3356	0.3853	-1.4145	0.0564	-0.4131	-0.5762	0.3656	-0.2163	0.791	0.0453	0.2887	0.3204	-0.0535	0.6904	33.8464	33.9093	28.1508
72	3.5181	-1.5349	-0.714	2.0084	-1.2938	2.0664	-0.2759	-0.249	0.0568	-1.0081	0.4842	-1.0906	0.1415	0.5538	-0.0994	0.9943	-0.0766	-0.1293	0.4925	-0.2022	1.3894	54.0724	27.4748	47.299
73	5.4306	2.2727	-3.317	1.0956	-0.6478	6.1599	-1.5724	-0.8441	0.5188	-0.8552	0.1632	-1.4245	0.8074	-0.7515	1.0198	1.0256	0.018	-0.1253	0.4326	-0.0082	0.8765	46.2299	27.6888	53.1632
74	2.0106	-0.1447	0.9108	3.0389	-1.3339	2.6541	0.0506	-0.3002	0.3073	0.044	0.0113	0.3124	-0.4055	-0.1555	-0.0865	0.6408	0.0572	0.1484	0.253	-0.013	0.6553	28.2718	29.7582	41.6367

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 150 through 202 )
2	X-RAY DIFFRACTION	2	chain 'I' and (resid 1 through 41 )
3	X-RAY DIFFRACTION	3	chain 'I' and (resid 42 through 79 )
4	X-RAY DIFFRACTION	4	chain 'I' and (resid 80 through 91 )
5	X-RAY DIFFRACTION	5	chain 'I' and (resid 92 through 138 )
6	X-RAY DIFFRACTION	6	chain 'I' and (resid 139 through 184 )
7	X-RAY DIFFRACTION	7	chain 'I' and (resid 185 through 203 )
8	X-RAY DIFFRACTION	8	chain 'J' and (resid 1 through 28 )
9	X-RAY DIFFRACTION	9	chain 'J' and (resid 29 through 79 )
10	X-RAY DIFFRACTION	10	chain 'J' and (resid 80 through 108 )
11	X-RAY DIFFRACTION	11	chain 'J' and (resid 109 through 149 )
12	X-RAY DIFFRACTION	12	chain 'J' and (resid 150 through 202 )
13	X-RAY DIFFRACTION	13	chain 'K' and (resid 1 through 28 )
14	X-RAY DIFFRACTION	14	chain 'K' and (resid 29 through 55 )
15	X-RAY DIFFRACTION	15	chain 'K' and (resid 56 through 79 )
16	X-RAY DIFFRACTION	16	chain 'K' and (resid 80 through 91 )
17	X-RAY DIFFRACTION	17	chain 'K' and (resid 92 through 120 )
18	X-RAY DIFFRACTION	18	chain 'K' and (resid 121 through 138 )
19	X-RAY DIFFRACTION	19	chain 'K' and (resid 139 through 160 )
20	X-RAY DIFFRACTION	20	chain 'K' and (resid 161 through 178 )
21	X-RAY DIFFRACTION	21	chain 'K' and (resid 179 through 192 )
22	X-RAY DIFFRACTION	22	chain 'K' and (resid 193 through 203 )
23	X-RAY DIFFRACTION	23	chain 'L' and (resid 1 through 41 )
24	X-RAY DIFFRACTION	24	chain 'L' and (resid 42 through 69 )
25	X-RAY DIFFRACTION	25	chain 'L' and (resid 70 through 138 )
26	X-RAY DIFFRACTION	26	chain 'L' and (resid 139 through 201 )
27	X-RAY DIFFRACTION	27	chain 'A' and (resid 1 through 55 )
28	X-RAY DIFFRACTION	28	chain 'A' and (resid 56 through 79 )
29	X-RAY DIFFRACTION	29	chain 'A' and (resid 80 through 120 )
30	X-RAY DIFFRACTION	30	chain 'A' and (resid 121 through 149 )
31	X-RAY DIFFRACTION	31	chain 'A' and (resid 150 through 178 )
32	X-RAY DIFFRACTION	32	chain 'A' and (resid 179 through 202 )
33	X-RAY DIFFRACTION	33	chain 'B' and (resid 1 through 55 )
34	X-RAY DIFFRACTION	34	chain 'B' and (resid 56 through 79 )
35	X-RAY DIFFRACTION	35	chain 'B' and (resid 80 through 108 )
36	X-RAY DIFFRACTION	36	chain 'B' and (resid 109 through 137 )
37	X-RAY DIFFRACTION	37	chain 'B' and (resid 138 through 202 )
38	X-RAY DIFFRACTION	38	chain 'C' and (resid 1 through 41 )
39	X-RAY DIFFRACTION	39	chain 'C' and (resid 42 through 69 )
40	X-RAY DIFFRACTION	40	chain 'C' and (resid 70 through 138 )
41	X-RAY DIFFRACTION	41	chain 'C' and (resid 139 through 178 )
42	X-RAY DIFFRACTION	42	chain 'C' and (resid 179 through 202 )
43	X-RAY DIFFRACTION	43	chain 'D' and (resid 1 through 15 )
44	X-RAY DIFFRACTION	44	chain 'D' and (resid 16 through 28 )
45	X-RAY DIFFRACTION	45	chain 'D' and (resid 29 through 55 )
46	X-RAY DIFFRACTION	46	chain 'D' and (resid 56 through 79 )
47	X-RAY DIFFRACTION	47	chain 'D' and (resid 80 through 91 )
48	X-RAY DIFFRACTION	48	chain 'D' and (resid 92 through 108 )
49	X-RAY DIFFRACTION	49	chain 'D' and (resid 109 through 138 )
50	X-RAY DIFFRACTION	50	chain 'D' and (resid 139 through 149 )
51	X-RAY DIFFRACTION	51	chain 'D' and (resid 150 through 170 )
52	X-RAY DIFFRACTION	52	chain 'D' and (resid 171 through 184 )
53	X-RAY DIFFRACTION	53	chain 'D' and (resid 185 through 202 )
54	X-RAY DIFFRACTION	54	chain 'E' and (resid 1 through 41 )
55	X-RAY DIFFRACTION	55	chain 'E' and (resid 42 through 69 )
56	X-RAY DIFFRACTION	56	chain 'E' and (resid 70 through 108 )
57	X-RAY DIFFRACTION	57	chain 'E' and (resid 109 through 138 )
58	X-RAY DIFFRACTION	58	chain 'E' and (resid 139 through 178 )
59	X-RAY DIFFRACTION	59	chain 'E' and (resid 179 through 202 )
60	X-RAY DIFFRACTION	60	chain 'F' and (resid 1 through 28 )
61	X-RAY DIFFRACTION	61	chain 'F' and (resid 29 through 55 )
62	X-RAY DIFFRACTION	62	chain 'F' and (resid 56 through 79 )
63	X-RAY DIFFRACTION	63	chain 'F' and (resid 80 through 138 )
64	X-RAY DIFFRACTION	64	chain 'F' and (resid 139 through 184 )
65	X-RAY DIFFRACTION	65	chain 'F' and (resid 185 through 202 )
66	X-RAY DIFFRACTION	66	chain 'G' and (resid 1 through 28 )
67	X-RAY DIFFRACTION	67	chain 'G' and (resid 29 through 79 )
68	X-RAY DIFFRACTION	68	chain 'G' and (resid 80 through 138 )
69	X-RAY DIFFRACTION	69	chain 'G' and (resid 139 through 202 )
70	X-RAY DIFFRACTION	70	chain 'H' and (resid 1 through 55 )
71	X-RAY DIFFRACTION	71	chain 'H' and (resid 56 through 79 )
72	X-RAY DIFFRACTION	72	chain 'H' and (resid 80 through 108 )
73	X-RAY DIFFRACTION	73	chain 'H' and (resid 109 through 120 )
74	X-RAY DIFFRACTION	74	chain 'H' and (resid 121 through 149 )