PDB-4x8f: Vibrio cholerae O395 Ribokinase in apo form

Basic information

• Entry: Database: PDB / ID: 4x8f
• Title: Vibrio cholerae O395 Ribokinase in apo form
• Components: Ribokinase
• Keywords: TRANSFERASE / sugar kinase / apo form

Function / homology

Function:

ribokinase / ribokinase activity / D-ribose catabolic process / ATP binding / metal ion binding / cytoplasm / cytosol

Domain/homology:

Ribokinase / Ribokinase/fructokinase / pfkB family of carbohydrate kinases signature 2. / Carbohydrate/purine kinase, PfkB, conserved site / Carbohydrate kinase PfkB / pfkB family carbohydrate kinase / Ribokinase / Ribokinase-like / UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase / 3-Layer(aba) Sandwich / Alpha Beta

Component:

Ribokinase / Ribokinase

• Biological species: Vibrio cholerae serotype O1 (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.4 Å
• Authors: Paul, R. / Patra, M.D. / Sen, U.

Funding support

India, 2items

Organization	Grant number	Country
Department of Atomic Energy, ,Govt. of India		India
Department of Biotechnology, Govt. of India		India

• Citation: Journal: Adv Exp Med Biol. / Year: 2015; Title: Crystal Structure of Apo and Ligand Bound Vibrio choleraeRibokinase (Vc-RK): Role of Monovalent Cation Induced Activation and Structural Flexibility in Sugar Phosphorylation; Authors: Paul, R. / Patra, M.D. / Sen, U.

History

Deposition	Dec 10, 2014	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Jan 21, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2017	Group: Data collection / Derived calculations / Source and taxonomy Category: diffrn_detector / entity_src_gen / pdbx_struct_oper_list Item: _diffrn_detector.detector / _entity_src_gen.pdbx_alt_source_flag / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Nov 8, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Assembly

Deposited unit

A: Ribokinase

B: Ribokinase

C: Ribokinase

D: Ribokinase

E: Ribokinase

F: Ribokinase

G: Ribokinase

H: Ribokinase

I: Ribokinase

J: Ribokinase

K: Ribokinase

L: Ribokinase

M: Ribokinase

N: Ribokinase

O: Ribokinase

P: Ribokinase

Summary:

• 518 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	518,284	16
Polymers	518,284	16
Non-polymers	0	0
Water	0	0

1

A: Ribokinase

B: Ribokinase

Summary:

• defined by author&software
• 64.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,785	2
Polymers	64,785	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2380 Å2
ΔGint	-23 kcal/mol
Surface area	25910 Å2
Method	PISA

2

C: Ribokinase

D: Ribokinase

Summary:

• defined by author&software
• 64.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,785	2
Polymers	64,785	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2310 Å2
ΔGint	-23 kcal/mol
Surface area	25630 Å2
Method	PISA

3

E: Ribokinase

F: Ribokinase

Summary:

• defined by author&software
• 64.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,785	2
Polymers	64,785	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2360 Å2
ΔGint	-20 kcal/mol
Surface area	24770 Å2
Method	PISA

4

G: Ribokinase

H: Ribokinase

Summary:

• defined by author&software
• 64.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,785	2
Polymers	64,785	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2270 Å2
ΔGint	-18 kcal/mol
Surface area	25150 Å2
Method	PISA

5

I: Ribokinase

J: Ribokinase

Summary:

• defined by author&software
• 64.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,785	2
Polymers	64,785	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2380 Å2
ΔGint	-22 kcal/mol
Surface area	24840 Å2
Method	PISA

6

K: Ribokinase

L: Ribokinase

Summary:

• defined by author&software
• 64.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,785	2
Polymers	64,785	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2330 Å2
ΔGint	-21 kcal/mol
Surface area	25630 Å2
Method	PISA

7

M: Ribokinase

N: Ribokinase

Summary:

• defined by author&software
• 64.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,785	2
Polymers	64,785	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2350 Å2
ΔGint	-22 kcal/mol
Surface area	25350 Å2
Method	PISA

8

O: Ribokinase

P: Ribokinase

Summary:

• defined by author&software
• 64.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	64,785	2
Polymers	64,785	2
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2410 Å2
ΔGint	-23 kcal/mol
Surface area	25670 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	129.220, 130.849, 145.690
Angle α, β, γ (deg.)	110.52, 90.00, 119.59
Int Tables number	1
Space group name H-M	P1

Components

#1: Protein

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

Details:

Mass: 32392.740 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Vibrio cholerae serotype O1 (strain ATCC 39541 / Classical Ogawa 395 / O395) (bacteria)
Strain: ATCC 39541 / Classical Ogawa 395 / O395 / Gene: rbsK, VC0395_0007, VC395_A0124 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: A5F1B7, UniProt: A0A0H2UL04*PLUS, ribokinase

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION

Sample preparation

• Crystal: Density Matthews: 3.9 ų/Da / Density % sol: 68 %; Description: rectangular rod, THE ENTRY CONTAINS FRIEDEL PAIRS IN F_PLUS/MINUS COLUMNS.
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6 / Details: 5% PEG 6000, 0.1M MES / PH range: 6

Data collection

• Diffraction: Mean temperature: 100 K / Ambient temp details: 1 degree oscillation
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.973 Å
• Detector: Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Feb 18, 2014
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.973 Å / Relative weight: 1
• Reflection: Resolution: 3.4→43.57 Å / Num. obs: 97045 / % possible obs: 92.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.5 % / R_sym value: 0.15 / Net I/σ(I): 4.7
• Reflection shell: Resolution: 3.4→3.58 Å / Redundancy: 2.5 % / R_merge(I) obs: 0.46 / Mean I/σ(I) obs: 2 / % possible all: 85.6

Processing

Software

Name	Version	Classification
PHENIX	(phenix.refine: 1.8_1069)	refinement
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 1RK2

1rk2

Resolution: 3.4→43.57 Å / SU ML: 0.59 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 34.85 / Stereochemistry target values: ML
Details: SF FILE CONTAINS FRIEDEL PAIRS UNDER I/F_MINUS AND I/F_PLUS COLUMNS.

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.3079	4824	4.98 %	Random selection
Rwork	0.2387	-	-	-
obs	0.2422	96935	92.84 %	-

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

Refinement step

Cycle: LAST / Resolution: 3.4→43.57 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	36000	0	0	0	36000

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.012	36528
X-RAY DIFFRACTION	f_angle_d	1.84	49680
X-RAY DIFFRACTION	f_dihedral_angle_d	20.986	13280
X-RAY DIFFRACTION	f_chiral_restr	0.089	5968
X-RAY DIFFRACTION	f_plane_restr	0.008	6576

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
3.4-3.4387	0.4092	135	0.3258	2796	X-RAY DIFFRACTION	83
3.4387-3.4791	0.3917	144	0.3115	2724	X-RAY DIFFRACTION	84
3.4791-3.5215	0.3492	148	0.2993	2844	X-RAY DIFFRACTION	86
3.5215-3.5661	0.4017	166	0.2936	2854	X-RAY DIFFRACTION	87
3.5661-3.613	0.3415	147	0.2909	2997	X-RAY DIFFRACTION	89
3.613-3.6624	0.3833	162	0.2986	2897	X-RAY DIFFRACTION	89
3.6624-3.7147	0.4102	144	0.2742	2999	X-RAY DIFFRACTION	91
3.7147-3.7701	0.2944	152	0.2616	3010	X-RAY DIFFRACTION	91
3.7701-3.829	0.3266	166	0.2653	3053	X-RAY DIFFRACTION	92
3.829-3.8918	0.3558	165	0.2761	3044	X-RAY DIFFRACTION	93
3.8918-3.9588	0.3925	158	0.2752	3117	X-RAY DIFFRACTION	93
3.9588-4.0308	0.3936	162	0.2622	3078	X-RAY DIFFRACTION	94
4.0308-4.1082	0.3074	139	0.2536	3129	X-RAY DIFFRACTION	94
4.1082-4.192	0.3325	171	0.2505	3115	X-RAY DIFFRACTION	95
4.192-4.2831	0.3289	183	0.2363	3134	X-RAY DIFFRACTION	95
4.2831-4.3826	0.2963	187	0.2227	3174	X-RAY DIFFRACTION	95
4.3826-4.4921	0.2843	176	0.2164	3134	X-RAY DIFFRACTION	95
4.4921-4.6135	0.2844	185	0.2146	3094	X-RAY DIFFRACTION	95
4.6135-4.7491	0.2796	174	0.2128	3163	X-RAY DIFFRACTION	95
4.7491-4.9021	0.2764	158	0.2148	3142	X-RAY DIFFRACTION	95
4.9021-5.0771	0.3203	138	0.2277	3174	X-RAY DIFFRACTION	95
5.0771-5.28	0.3056	157	0.2248	3204	X-RAY DIFFRACTION	95
5.28-5.5199	0.3077	154	0.2293	3155	X-RAY DIFFRACTION	96
5.5199-5.8103	0.2866	167	0.2335	3155	X-RAY DIFFRACTION	95
5.8103-6.1734	0.3341	158	0.2432	3162	X-RAY DIFFRACTION	95
6.1734-6.6485	0.2861	164	0.2412	3172	X-RAY DIFFRACTION	95
6.6485-7.3147	0.306	175	0.2193	3143	X-RAY DIFFRACTION	95
7.3147-8.3667	0.2586	167	0.203	3141	X-RAY DIFFRACTION	95
8.3667-10.5166	0.218	165	0.1788	3151	X-RAY DIFFRACTION	95
10.5166-43.5734	0.2445	157	0.2207	3156	X-RAY DIFFRACTION	95

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	2.0368	1.2587	-1.0004	2.4197	-0.8796	2.3561	0.2088	-0.0865	0.0961	0.1414	-0.0651	0.0053	-0.5158	0.5882	-0.1792	0.7515	-0.1275	-0.0608	0.8105	-0.1101	0.6488	134.4733	115.1703	-404.9804
2	6.163	-2.0317	3.5055	8.2606	2.8459	4.3253	-0.5961	-1.8382	-0.2777	0.4082	0.5567	0.8879	0.276	-0.7926	0.0592	1.0857	-0.1712	0.0907	1.1625	0.031	0.6597	127.7196	110.7002	-419.5847
3	0.5595	1.1138	-0.0772	1.9652	-1.7137	2.7097	0.1135	-0.5174	0.0285	0.1205	-0.1236	0.0056	-0.3342	0.4334	0.0422	0.5654	0.1939	0.0059	1.1417	0.0961	0.7277	114.073	89.8676	-377.8347
4	2.8089	0.5407	-1.4186	1.5466	1.5334	3.8596	0.3676	-0.9257	-0.2676	-0.0296	-0.2631	-0.7995	-1.2939	0.7569	0.0311	1.5142	-0.2541	-0.2215	1.1975	0.1565	0.804	122.4477	89.592	-362.467
5	2.3199	-0.3312	-2.5407	1.0097	-0.4619	2.5803	0.1287	-0.56	-0.1046	0.4744	-0.1879	-0.008	-0.4921	-0.0237	0.066	0.5061	0.0864	-0.0374	0.5783	-0.0782	0.5018	109.7489	107.0002	-440.4252
6	5.265	1.3242	2.3956	3.7164	-1.3043	3.5919	0.0209	0.2637	0.98	0.0563	-0.1341	0.3408	-0.8637	-0.2774	-0.0366	0.8496	0.2303	0.1288	0.6736	-0.0017	0.6924	108.3774	121.8908	-452.8903
7	3.2497	1.2992	-1.7774	1.004	-1.0949	3.5363	0.1127	0.0122	-0.0911	0.3062	-0.1759	0.0392	-0.5558	0.0463	0.0329	0.5136	0.1638	0.0019	0.5348	0.0541	0.4489	91.6599	97.6179	-419.0479
8	2.5463	0.2627	0.7388	2.8607	-1.4113	5.1791	0.1045	-0.2879	-0.0656	0.325	-0.1586	-0.0955	-0.6142	0.0052	0.126	0.476	0.1036	0.0346	0.6533	0.0583	0.543	87.3535	99.4334	-400.2665
9	0.3829	-0.3983	-0.0893	1.2425	-0.4102	2.6756	-0.0181	-0.0486	0.0888	0.253	-0.0203	0.0051	-0.2479	0.1604	0.0357	0.37	-0.0086	-0.0151	0.3081	-0.0562	0.4432	60.0952	98.7812	-366.1596
10	8.4532	-2.411	-1.9094	5.1351	-2.0834	3.59	0.5241	-0.3275	0.596	0.0942	-0.62	-0.1398	-0.341	-0.0786	-0.0563	0.5564	-0.0492	-0.0994	0.4491	-0.06	0.4309	56.8422	111.9432	-376.8035
11	1.9477	-0.4705	0.0664	3.6921	-1.4215	3.1796	0.1111	-0.2039	0.0499	0.8687	0.1402	-0.1224	-0.3023	0.0766	-0.223	0.757	-0.0575	-0.0934	0.336	-0.0471	0.5354	52.6512	107.439	-326.4749
12	4.2174	0.7063	-0.4132	6.1358	-0.0414	0.8274	-0.4557	0.2286	0.4986	1.4811	-0.1289	-0.9614	-1.2395	0.6062	0.1623	0.9994	-0.0596	-0.0398	0.5437	0.0393	0.5295	54.3199	92.8875	-317.7453
13	2.0699	1.8697	-0.7529	2.8252	-1.8055	4.6236	-0.2174	0.2975	0.0278	-0.3783	0.3343	0.0982	0.3985	-0.0009	-0.0977	0.6543	-0.0726	-0.0328	0.4252	-0.0708	0.3971	63.0099	117.5844	-276.0631
14	2.8219	1.5659	-1.9552	5.4925	0.6878	3.246	-0.0007	-0.3419	0.275	0.1362	0.3994	-0.3815	0.2684	-0.614	-0.3033	1.0946	-0.2577	-0.2249	0.6899	0.1456	0.4447	69.8087	129.0965	-286.7133
15	2.1821	-0.0491	2.1579	1.0116	-0.0065	3.4925	-0.3608	0.4399	0.3854	-0.516	0.1354	-0.06	0.0209	0.488	0.1793	0.4826	-0.1186	-0.0055	0.4522	0.0594	0.5202	79.6229	120.6527	-243.4429
16	7.0428	-0.3841	-2.5493	2.0831	0.7563	2.5081	-0.1437	-0.0231	-0.5152	0.0284	-0.1474	-0.088	0.1959	0.4379	0.2678	0.5096	0.0557	-0.0039	0.4955	0.0715	0.4212	82.8963	107.0065	-230.0852
17	0.6579	0.7313	-1.225	1.5512	-1.1918	2.7674	-0.0424	-0.154	-0.0241	0.2672	-0.0369	-0.2033	-0.0489	0.3767	0.0817	0.4374	0.1672	-0.0087	0.6058	-0.0081	0.5385	83.1452	69.7874	-340.8724
18	6.8044	1.1832	1.6661	4.8824	-2.3098	1.632	-0.055	-0.2459	0.1459	0.4489	0.1471	0.5435	0.0874	0.5669	-0.1319	0.6109	0.1519	0.1427	0.7204	0.0389	0.4818	74.4994	79.0776	-352.3156
19	2.0001	-1.5736	0.6889	2.151	-2.0205	5.3609	-0.1597	-0.3897	0.12	0.2712	0.1751	0.1871	-0.9041	0.1023	-0.0665	0.6516	-0.0024	-0.037	0.4261	-0.0518	0.431	62.9509	69.0916	-305.2246
20	5.7949	-2.1846	0.6396	5.4753	1.0893	4.4184	0.0682	0.377	-0.0405	0.1745	0.3456	-0.3754	-0.8489	-0.0136	-0.4346	0.8107	0.1797	0.0285	0.5773	0.0708	0.5072	69.822	57.3968	-294.5517
21	0.5885	1.5895	-0.6699	4.6204	-0.963	3.6934	-0.2331	0.0433	-0.1753	-0.705	0.3785	0.2971	0.387	0.183	-0.088	0.8302	-0.0395	-0.0322	0.3944	-0.037	0.4713	52.5898	79.2682	-254.5186
22	3.8633	-0.1707	-0.6729	7.4065	1.2303	3.1527	-0.1891	0.1315	0.3621	-1.4381	0.0178	-1.0121	-0.2694	0.46	-0.3842	1.0217	-0.224	-0.042	0.3281	-0.2532	0.3079	54.3855	93.5998	-263.7917
23	1.0798	0.154	-0.3882	1.7221	-0.1137	2.332	-0.1888	-0.0461	-0.145	-0.2565	0.1432	0.0604	0.2289	0.2062	0.0203	0.4503	0.01	0.0055	0.3234	-0.0358	0.43	60.0771	87.932	-215.149
24	7.204	1.6961	1.9372	3.2613	-2.9634	4.1569	0.1588	0.0994	-1.0202	-0.4952	0.1262	-0.4809	0.6011	0.0153	-0.2673	0.6562	-0.1107	0.0478	0.4079	-0.0725	0.4245	56.9939	74.5515	-204.5787
25	2.435	-0.462	0.107	2.0255	-0.6394	2.6428	0.0924	0.1625	-0.0526	0.0168	-0.0474	-0.1004	0.2809	0.1017	-0.0786	0.5276	-0.1816	-0.0957	0.5365	0.049	0.4236	87.0098	86.5522	-170.4874
26	7.9962	2.9196	-0.8825	5.2655	1.004	2.6674	-0.2692	-0.9917	-0.3212	0.3394	0.4812	0.0277	0.5826	-0.0201	-0.0426	0.4773	0.0541	0.0087	0.7506	0.1734	0.6723	97.3058	93.7428	-180.6956
27	1.6528	0.0686	1.9905	1.4055	0.5579	5.2586	0.2301	0.2592	-0.6033	-1.1553	0.4327	-0.0022	1.0101	-0.2185	-0.377	0.9089	-0.1312	-0.1726	0.4548	-0.002	0.5218	100.6669	76.8481	-145.7047
28	3.0792	-0.6048	-0.5281	2.6916	-1.0491	4.9688	0.2488	-0.0889	0.4175	0.644	0.1607	-0.124	-0.0375	-0.823	-0.3795	0.3885	-0.0318	0.035	0.6367	0.1354	0.5644	108.7318	89.0033	-138.2152
29	2.2805	-0.4297	1.0132	1.7186	-0.6546	2.196	0.1659	0.4557	-0.084	-0.3347	0.0296	0.2001	0.9516	0.004	-0.1697	0.4675	-0.051	-0.0661	0.3907	-0.0112	0.47	116.0384	76.5046	-139.4347
30	2.3952	-0.8539	-1.6494	5.8014	-2.3242	4.0564	0.1141	0.4149	-0.0682	-1.5276	-0.5071	0.2711	0.959	-0.5206	0.2857	1.1085	0.1467	-0.0817	0.7701	-0.0092	0.4328	117.7271	61.0788	-135.8636
31	2.9302	2.8669	-1.5865	6.5625	-4.6095	3.2862	-0.0556	0.1069	-1.0756	-0.2382	-1.4255	-0.8385	1.5482	0.5832	1.0194	1.5272	0.0554	-0.0505	0.6658	-0.1049	1.1675	119.356	57.9537	-129.9729
32	0.1083	0.0821	-0.3672	8.4424	0.8043	8.9916	0.2675	-0.2706	-0.2479	0.6296	-0.7618	0.0915	1.2312	0.4806	0.4899	1.1825	-0.0023	-0.0972	0.9988	0.3142	1.0353	111.0791	57.3188	-124.6396
33	9.7434	5.6205	0.0338	7.1785	-1.2866	5.0827	0.3547	-0.2769	-0.1735	-0.5957	0.0099	1.1761	0.5241	-1.1418	-0.1896	0.6404	-0.0755	-0.2009	0.6709	0.0515	0.8253	102.4619	69.6278	-129.5124
34	9.995	-1.3859	2.2255	0.181	-0.3083	0.4866	1.0432	-0.3727	-0.9009	-0.1044	-0.6198	-0.1925	0.6143	0.1404	-0.3022	0.9049	-0.2681	-0.2464	1.1429	0.2038	0.7432	105.8959	68.2184	-120.6992
35	2.1127	-1.4752	-1.8467	5.7089	-1.578	5.3356	0.4314	0.8486	-0.0362	-1.8177	0.484	-0.2756	-0.7367	0.2579	-0.628	0.9603	-0.4266	-0.2067	1.0237	0.08	0.4578	95.276	73.942	-125.9878
36	0.9476	0.1069	-0.1398	3.2232	-1.358	2.7877	-0.0229	0.4032	0.5084	0.4769	0.1841	-0.0294	0.2985	0.1848	-0.1149	0.5283	-0.0432	-0.0165	1.1906	0.1496	0.6388	123.5158	94.3606	-197.0864
37	2.6824	-0.8757	0.4501	6.6274	-0.5483	5.667	0.1084	0.8824	0.2416	-0.2978	-0.1871	-0.1348	-0.2105	0.5388	0.1581	0.427	-0.0925	-0.0312	0.7664	0.0713	0.6807	114.0289	98.8126	-198.8868
38	1.5538	0.3735	-0.174	3.2996	-0.7285	5.7527	-0.1146	0.7252	-0.1427	0.5628	0.0084	0.6353	-0.071	-0.8419	0.2214	0.5568	-0.0256	0.0452	0.9237	0.0743	0.5994	104.8949	104.6478	-203.9311
39	3.4803	1.3483	1.7312	0.6644	1.1525	2.72	0.369	0.1679	-0.7641	-0.6138	-0.4917	-0.4686	0.6324	0.4183	-0.4255	0.9357	-0.0273	-0.0391	0.9717	0.1268	0.8605	103.3129	94.0646	-213.0053
40	4.7719	2.4604	0.7807	1.2494	0.5584	2.1064	-0.2503	0.776	-0.0587	-0.3189	0.4828	-0.3145	0.0535	-0.3035	0.0137	0.9568	0.0096	-0.2722	0.9902	0.0817	0.727	102.7388	95.7817	-219.3107
41	5.0233	-2.3435	-0.3571	5.1815	-0.6617	2.1604	-0.2714	-0.2793	-1.2287	0.3859	1.0645	0.3778	-0.5413	-0.0385	-0.5959	1.2261	-0.0221	-0.2904	1.3466	0.0604	0.8319	110.1236	97.0239	-225.5193
42	6.1821	-1.4905	1.0792	6.1416	2.8215	2.5018	-0.097	-0.7054	-0.926	0.8607	1.26	-0.0342	1.2281	0.0005	-0.8233	1.1893	0.6181	0.1604	1.5294	0.3319	0.8368	120.4342	95.3272	-213.9014
43	8.882	-4.6235	1.9067	3.1356	-3.3088	7.6496	0.0468	0.343	0.3366	-1.4263	-0.1107	-0.5502	1.2053	1.7219	-0.1243	1.0691	0.1768	0.122	1.3075	0.1176	0.9668	118.8831	102.4131	-222.1525
44	3.7372	-1.0645	-1.8417	2.769	1.2701	1.1127	-0.6445	-0.8019	-0.6404	0.9446	0.5907	-0.686	0.3964	0.0181	0.0054	0.5988	0.701	0.017	2.2084	0.264	1.2048	129.3505	94.7514	-217.4476
45	1.941	-1.1382	-0.038	1.7149	-0.411	3.7784	-0.0456	0.1217	-0.3655	-0.2178	0.1816	-0.0705	0.7121	0.6584	-0.091	0.6405	0.1492	0.0139	0.9437	-0.0644	0.6287	134.7614	72.4268	-177.3116
46	5.4119	1.1283	-1.8112	5.9773	2.3292	2.5772	-0.6381	0.4774	0.0018	-0.2593	0.8806	0.3235	0.6039	0.1416	-0.1733	0.9525	0.1461	-0.112	1.0238	0.2082	0.7068	128.2923	72.8271	-161.1883

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 237 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 238 through 306 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 1 through 232 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 233 through 306 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 1 through 172 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 173 through 306 )
7	X-RAY DIFFRACTION	7	chain 'D' and (resid 1 through 137 )
8	X-RAY DIFFRACTION	8	chain 'D' and (resid 138 through 306 )
9	X-RAY DIFFRACTION	9	chain 'E' and (resid 1 through 225 )
10	X-RAY DIFFRACTION	10	chain 'E' and (resid 226 through 306 )
11	X-RAY DIFFRACTION	11	chain 'F' and (resid 1 through 232 )
12	X-RAY DIFFRACTION	12	chain 'F' and (resid 233 through 306 )
13	X-RAY DIFFRACTION	13	chain 'G' and (resid 1 through 229 )
14	X-RAY DIFFRACTION	14	chain 'G' and (resid 230 through 306 )
15	X-RAY DIFFRACTION	15	chain 'H' and (resid 1 through 171 )
16	X-RAY DIFFRACTION	16	chain 'H' and (resid 172 through 306 )
17	X-RAY DIFFRACTION	17	chain 'I' and (resid 1 through 230 )
18	X-RAY DIFFRACTION	18	chain 'I' and (resid 231 through 306 )
19	X-RAY DIFFRACTION	19	chain 'J' and (resid 1 through 229 )
20	X-RAY DIFFRACTION	20	chain 'J' and (resid 230 through 306 )
21	X-RAY DIFFRACTION	21	chain 'K' and (resid 1 through 230 )
22	X-RAY DIFFRACTION	22	chain 'K' and (resid 231 through 306 )
23	X-RAY DIFFRACTION	23	chain 'L' and (resid 1 through 225 )
24	X-RAY DIFFRACTION	24	chain 'L' and (resid 226 through 306 )
25	X-RAY DIFFRACTION	25	chain 'M' and (resid 1 through 240 )
26	X-RAY DIFFRACTION	26	chain 'M' and (resid 241 through 306 )
27	X-RAY DIFFRACTION	27	chain 'N' and (resid 1 through 50 )
28	X-RAY DIFFRACTION	28	chain 'N' and (resid 51 through 92 )
29	X-RAY DIFFRACTION	29	chain 'N' and (resid 93 through 171 )
30	X-RAY DIFFRACTION	30	chain 'N' and (resid 172 through 199 )
31	X-RAY DIFFRACTION	31	chain 'N' and (resid 200 through 221 )
32	X-RAY DIFFRACTION	32	chain 'N' and (resid 222 through 239 )
33	X-RAY DIFFRACTION	33	chain 'N' and (resid 240 through 264 )
34	X-RAY DIFFRACTION	34	chain 'N' and (resid 265 through 281 )
35	X-RAY DIFFRACTION	35	chain 'N' and (resid 282 through 306 )
36	X-RAY DIFFRACTION	36	chain 'O' and (resid 1 through 98 )
37	X-RAY DIFFRACTION	37	chain 'O' and (resid 99 through 142 )
38	X-RAY DIFFRACTION	38	chain 'O' and (resid 143 through 174 )
39	X-RAY DIFFRACTION	39	chain 'O' and (resid 175 through 198 )
40	X-RAY DIFFRACTION	40	chain 'O' and (resid 199 through 225 )
41	X-RAY DIFFRACTION	41	chain 'O' and (resid 226 through 242 )
42	X-RAY DIFFRACTION	42	chain 'O' and (resid 243 through 264 )
43	X-RAY DIFFRACTION	43	chain 'O' and (resid 265 through 280 )
44	X-RAY DIFFRACTION	44	chain 'O' and (resid 281 through 306 )
45	X-RAY DIFFRACTION	45	chain 'P' and (resid 1 through 225 )
46	X-RAY DIFFRACTION	46	chain 'P' and (resid 226 through 306 )