PDB-7a0k: Crystal structure of the entire ectodomain from the Physcomitrell...

ID or keywords:

Entry

Database: PDB / ID: 7a0k

Title

Crystal structure of the entire ectodomain from the Physcomitrella patens receptor kinase CR4

Components

Predicted protein

Keywords

SIGNALING PROTEIN / plant membrane receptor kinase / ectodomain / wd40 domain / TNFR domain / cysteine-rich domain / disulfide bonds / ligand binding / membrane signaling

Function / homology

Function and homology information

root cap development / plant epidermal cell differentiation / lateral root formation / regulation of asymmetric cell division / endocytic vesicle / protein autophosphorylation / membrane => GO:0016020 / protein serine/threonine kinase activity / cell surface / protein homodimerization activity ...
Similarity search - Function

Biological species

Physcomitrella patens (plant)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Hothorn, M. / Okuda, S.

Funding support

Switzerland, 2items

Citation

Journal: To Be Published
Title: Crystal structures of Arabidopsis and Physcomitrella CR4 reveal the molecular architecture of CRINKLY4 receptor kinases.
Authors: Okuda, S. / Hothorn, L.A. / Hothorn, M.

History

Deposition	Aug 9, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 18, 2021	Provider: repository / Type: Initial release
Revision 1.1	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7a0k.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb7a0k.ent.gz	885.2 KB	Display	PDB format
PDBx/mmJSON format	7a0k.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7a0k_validation.pdf.gz	2.2 MB	Display	wwPDB validaton report
Full document	7a0k_full_validation.pdf.gz	2.2 MB	Display
Data in XML	7a0k_validation.xml.gz	95.7 KB	Display
Data in CIF	7a0k_validation.cif.gz	129.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/a0/7a0k ftp://data.pdbj.org/pub/pdb/validation_reports/a0/7a0k	HTTPS FTP

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Related structure data

Related structure data	7a0jSC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7a0k-4 7a0k-5 7a0k-2 7a0k-7 3v8o-d 6xcb-d 7a0k-3 4het-1 3nie-1 3wx7-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

7a0jSC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#68 - Aug 2005 Neurotrophins similarity (2) #154 - Oct 2012 Citric Acid Cycle similarity (1) #21 - Sep 2001 Antibodies similarity (1)

Deposited unit

A: Predicted protein

B: Predicted protein

C: Predicted protein

D: Predicted protein

E: Predicted protein

F: Predicted protein

G: Predicted protein

H: Predicted protein

hetero molecules

326 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Predicted protein

hetero molecules

defined by author
Evidence: gel filtration
41 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Predicted protein

hetero molecules

defined by author
41.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Predicted protein

hetero molecules

defined by author
40.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Predicted protein

hetero molecules

defined by author
40.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Predicted protein

hetero molecules

defined by author
40.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Predicted protein

hetero molecules

defined by author
40.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Predicted protein

hetero molecules

defined by author
40.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Predicted protein

hetero molecules

defined by author
40.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	88.579, 183.962, 98.173
Angle α, β, γ (deg.)	90.00, 96.05, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Predicted protein Mass: 39693.848 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Physcomitrella patens (plant) / Gene: PHYPA_009221, PHYPADRAFT_159650 / Plasmid: pFastBac / Production host: Trichoplusia ni (cabbage looper) / Variant (production host): Tnao38 / References: UniProt: A9RKG8

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Sugars , 4 types, 23 molecules

#2: Polysaccharide

alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose

Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
LFucpa1-6DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2/a6-b1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(6+1)][a-L-Fucp]{}}}	LINUCS	PDB-CARE

#3: Polysaccharide

2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DGlcpNAcb1-4DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}	LINUCS	PDB-CARE

#4: Polysaccharide

beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...

Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}	LINUCS	PDB-CARE

#6: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Non-polymers , 3 types, 143 molecules

#5: Chemical	ChemComp-MLT / D-MALATE / (2R)-2-HYDROXYBUTANEDIOIC ACID / 2-HYDROXY-SUCCINIC ACID Mass: 134.087 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₆O₅
#7: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₆O₂
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 134 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.5 Å³/Da / Density % sol: 50.9 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 15 % PEG 4,000, 0.2 M imidazole malate pH 7.0

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 0.999894 Å
Detector	Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Dec 11, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.999894 Å / Relative weight: 1
Reflection	Resolution: 2.7→45.87 Å / Num. obs: 85660 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 7 % / B_iso Wilson estimate: 71.5 Å² / CC_1/2: 0.998 / R_rim(I) all: 0.151 / R_sym value: 0.14 / Net I/σ(I): 12
Reflection shell	Resolution: 2.7→2.86 Å / Redundancy: 6.6 % / Mean I/σ(I) obs: 1 / Num. unique obs: 13775 / CC_1/2: 0.464 / R_rim(I) all: 1.89 / R_sym value: 1.9 / % possible all: 99.7

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Processing

Software

Name	Version	Classification
PHENIX	(1.17.1_3660: ???)	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7A0J

7a0j

Resolution: 2.7→45.87 Å / SU ML: 0.42 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.89 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2465	4281	5 %
R_work	0.2158	-	-
obs	0.2174	85621	99.89 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.7→45.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20414	0	524	134	21072

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	21455
X-RAY DIFFRACTION	f_angle_d	0.594	29341
X-RAY DIFFRACTION	f_dihedral_angle_d	12.411	7176
X-RAY DIFFRACTION	f_chiral_restr	0.041	3418
X-RAY DIFFRACTION	f_plane_restr	0.004	3791

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.7-2.73	0.3578	142	0.3596	2711	X-RAY DIFFRACTION	98
2.73-2.76	0.3806	141	0.3515	2665	X-RAY DIFFRACTION	100
2.76-2.8	0.3533	142	0.3419	2713	X-RAY DIFFRACTION	100
2.8-2.83	0.3559	142	0.3252	2699	X-RAY DIFFRACTION	100
2.83-2.87	0.3413	143	0.3082	2704	X-RAY DIFFRACTION	100
2.87-2.91	0.3428	142	0.3061	2708	X-RAY DIFFRACTION	100
2.91-2.95	0.3212	142	0.3009	2699	X-RAY DIFFRACTION	100
2.95-2.99	0.3364	142	0.2923	2692	X-RAY DIFFRACTION	100
2.99-3.04	0.2934	143	0.2848	2720	X-RAY DIFFRACTION	100
3.04-3.09	0.3271	141	0.2835	2675	X-RAY DIFFRACTION	100
3.09-3.14	0.3374	144	0.2857	2741	X-RAY DIFFRACTION	100
3.14-3.2	0.3117	142	0.2955	2695	X-RAY DIFFRACTION	100
3.2-3.26	0.303	143	0.2706	2711	X-RAY DIFFRACTION	100
3.26-3.33	0.2886	142	0.2616	2699	X-RAY DIFFRACTION	100
3.33-3.4	0.2415	144	0.2378	2746	X-RAY DIFFRACTION	100
3.4-3.48	0.2789	141	0.2367	2673	X-RAY DIFFRACTION	100
3.48-3.57	0.2861	143	0.2417	2707	X-RAY DIFFRACTION	100
3.57-3.66	0.2677	143	0.2411	2732	X-RAY DIFFRACTION	100
3.66-3.77	0.2604	143	0.2247	2712	X-RAY DIFFRACTION	100
3.77-3.89	0.2268	142	0.2178	2687	X-RAY DIFFRACTION	100
3.89-4.03	0.2296	144	0.1971	2737	X-RAY DIFFRACTION	100
4.03-4.19	0.2169	142	0.1827	2712	X-RAY DIFFRACTION	100
4.19-4.38	0.2028	142	0.1832	2694	X-RAY DIFFRACTION	100
4.38-4.61	0.2127	144	0.1744	2733	X-RAY DIFFRACTION	100
4.61-4.9	0.2184	143	0.1691	2719	X-RAY DIFFRACTION	100
4.9-5.28	0.2198	142	0.1782	2698	X-RAY DIFFRACTION	100
5.28-5.81	0.2174	144	0.192	2731	X-RAY DIFFRACTION	100
5.81-6.65	0.2431	144	0.1913	2732	X-RAY DIFFRACTION	100
6.65-8.37	0.2333	144	0.1985	2734	X-RAY DIFFRACTION	100
8.37-45.87	0.1889	145	0.1783	2761	X-RAY DIFFRACTION	99

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	3.0396	-0.0818	1.1101	2.189	0.4934	3.5894	-0.0716	0.068	-0.1684	-0.0137	-0.0831	0.0691	-0.1163	-0.6572	0.101	0.404	0.0364	0.0239	0.6625	-0.0019	0.4401	11.5676	-22.3002	31.2027
2	2.1006	-1.0305	-0.2936	2.5539	0.3825	1.7904	-0.027	-0.3165	0.0393	0.0063	0.0383	-0.3348	0.1964	0.2112	0.0068	0.4393	0.0025	-0.0062	0.6155	0.0721	0.4853	30.3082	-28.5939	31.8227
3	3.3824	-0.7356	1.3494	2.7254	-1.3754	1.5355	-0.1516	0.667	1.1653	-0.3303	0.1744	-0.1109	-0.2261	0.1379	-0.0368	0.5666	-0.0082	0.0854	0.5836	0.0362	0.7127	27.1989	-17.3198	17.0252
4	3.7291	-0.7383	0.3946	3.7945	1.9508	2.8521	0.2308	0.3231	-0.1044	-0.238	-0.2866	-0.4543	0.2813	0.0346	0.1586	0.5604	0.0009	0.0674	0.5931	0.0923	0.4552	29.5391	-37.8839	8.3843
5	4.7749	-1.8477	-0.7092	4.2155	0.5284	4.5033	-0.1994	0.6901	0.0275	0.5118	-0.4301	0.4241	-0.0801	-0.9683	0.3465	0.5276	0.0746	-0.0408	0.6482	-0.0182	0.4466	15.8169	-26.2538	5.7843
6	2.9679	-0.9551	0.4444	1.9033	-0.8025	2.247	-0.198	-0.3282	0.0398	0.1057	0.1066	-0.0578	-0.08	-0.121	0.0677	0.3931	0.0095	-0.0585	0.4388	-0.0478	0.3778	12.775	-21.2812	83.2593
7	4.2522	0.6395	0.442	4.6489	-1.0025	3.9872	-0.1005	-0.0171	0.0516	0.4207	0.2249	0.9804	0.1962	-0.7146	-0.1844	0.4691	0.0016	-0.0841	0.6765	0.0033	0.511	-4.4341	-18.0108	74.4156
8	4.4523	1.5172	-1.0309	4.8044	-0.9058	2.2803	-0.1077	0.4198	-0.7597	-0.5732	0.0551	-0.1482	0.0874	-0.5507	0.0456	0.5675	-0.0359	-0.0332	0.5844	0.0085	0.504	3.1013	-26.1251	64.7665
9	4.4908	-0.1244	-1.4398	3.0048	-2.0693	2.3903	-0.0272	-0.157	-0.8317	0.5412	-0.3362	0.1742	0.0165	0.0962	0.1978	0.7064	-0.0923	-0.0384	0.6245	-0.0259	0.526	10.8425	-20.6031	62.155
10	2.9935	-2.2074	-0.8232	2.4801	0.6487	1.9021	0.2523	0.2887	-0.0003	0.0139	-0.2456	0.2042	-0.2682	0.0557	0.0179	0.5671	-0.0225	-0.001	0.6016	0.0315	0.4604	9.8666	-9.6186	53.0326
11	4.2564	-0.7763	0.3617	3.079	0.7664	2.7225	-0.0091	-0.3333	-0.0168	0.144	-0.1478	-0.2313	0.0294	0.1014	0.1518	0.3838	-0.0398	-0.0867	0.4817	0.0145	0.5707	46.5	-32.8943	88.9698
12	2.3913	-0.2571	0.8312	3.9592	-1.5085	2.3641	-0.0718	-0.1791	-0.32	0.0374	0.1558	-1.4351	-0.0693	1.1792	0.0408	0.5824	-0.0896	-0.013	0.8855	0.0207	1.1278	65.0798	-26.7138	85.9543
13	3.9409	2.3088	2.0649	2.7207	-0.772	3.8697	-0.3141	-0.1868	0.3036	-0.3803	0.0066	-0.5713	-0.8597	0.4925	0.2244	0.678	-0.0115	0.0193	0.6961	-0.0296	0.9781	58.2727	-20.1405	78.932
14	3.3876	-0.6584	-1.2682	2.4956	2.258	3.4281	0.0189	0.2922	0.558	0.6113	-0.1352	-0.7366	0.1596	-0.0492	-0.0254	1.043	0.0832	0.1191	0.8238	0.1242	0.788	56.8341	-26.2496	73.3806
15	3.6781	-1.2534	-0.9152	3.1067	0.8437	1.7396	0.5469	-0.0158	1.0928	-0.0599	-0.1833	-1.1136	-0.0043	-0.0386	-0.2	0.962	-0.0864	-0.0486	0.9664	-0.0633	0.9559	69.0507	-39.9212	62.8819
16	4.3173	-1.4349	-1.0029	3.6421	0.9011	1.9499	0.2118	1.2547	0.6544	-1.2783	-0.3929	-0.5352	-0.7932	-0.5162	-0.1133	1.0659	0.1176	0.0457	1.0668	0.1543	0.9411	52.9544	-22.2538	63.7227
17	3.5554	-0.7197	0.8445	2.4448	-0.922	2.5343	-0.2885	0.2335	0.5185	-0.2801	0.0286	0.2647	-0.2287	-0.3268	0.246	0.8074	0.0568	-0.0352	0.6107	-0.0108	0.7592	-5.1656	23.8961	56.4172
18	2.4062	-0.9133	-0.5392	3.5167	-0.8075	2.7209	-0.4106	-0.5488	0.0073	0.6929	0.1404	0.6124	0.1355	-0.5635	0.2566	0.815	0.0474	0.1746	0.7402	-0.0204	0.7517	-9.2135	12.8	72.5873
19	0.8805	0.2324	-0.9519	2.8826	-0.3755	1.2899	-0.2549	-0.9238	0.9382	0.2067	0.3619	-1.2447	0.0486	0.1848	-0.1796	0.989	0.1609	-0.1552	0.7579	-0.2825	0.9761	2.504	27.1399	76.4116
20	1.5226	-0.7238	-0.1567	3.3402	-1.6728	0.7319	-0.2204	-0.019	0.213	1.0361	-0.1816	-1.1238	-0.5769	0.0927	0.2307	0.9868	0.0073	-0.3026	0.6269	-0.1367	1.1308	15.7382	8.8434	77.6061
21	3.2337	-0.7345	-0.3742	2.7209	0.0139	1.8261	0.3089	0.4676	-0.2973	0.4548	0.2948	-1.2027	-0.177	0.2812	0.3888	1.0755	-0.107	-0.2655	0.706	-0.0153	1.4189	18.2413	23.7425	68.0308
22	3.6957	-1.0832	0.1362	4.1167	-0.511	2.0808	0.0453	-0.8832	-0.7004	0.1857	0.3994	0.4124	-0.1537	-0.2841	-0.3734	0.494	-0.018	0.0807	0.9509	0.1805	0.7269	-20.4237	-22.6976	35.2336
23	1.4634	1.1233	-0.6322	3.1513	0.9593	1.1969	-0.6181	-0.1332	-2.2111	-1.3124	0.5819	0.0404	0.4736	-0.7643	-0.109	0.74	-0.0785	-0.1854	0.7513	0.2134	1.6558	-25.1566	-33.0432	22.0584
24	3.7132	-1.5621	0.4765	3.1708	-1.4218	2.4722	0.401	0.4915	-0.6567	-0.5583	-0.1026	0.5251	0.2131	0.175	-0.2842	1.0196	-0	-0.0359	0.8105	-0.0952	0.9608	-23.9783	-17.5641	9.8458
25	3.8674	0.8894	-0.9468	4.0447	0.136	3.4004	-0.2726	0.5034	-0.2557	-0.9181	0.1145	-0.0652	0.0056	0.0509	0.1547	0.8334	-0.0273	0.003	0.6046	0.0869	0.6216	7.6935	25.8348	24.3981
26	2.9762	1.1788	-1.0436	2.7101	0.1833	1.761	-0.1441	-0.793	-0.5298	-0.1871	-0.0473	-0.6748	0.3044	0.3443	0.0593	0.6588	0.0659	0.0269	0.816	0.1813	1.0597	30.0181	30.1626	31.1662
27	2.9554	0.155	0.9743	2.1208	0.0806	2.5931	-0.1517	0.0255	0.2914	0.44	0.4663	0.3825	-0.5869	-0.1966	-0.1846	0.9072	0.0464	0.1758	0.7219	0.1004	0.8779	48.8795	20.8047	10.2332
28	2.1195	-1.0288	-0.8506	0.7302	-0.0636	1.2781	0.3473	-0.273	-1.0946	-0.0954	0.0816	1.2341	0.5791	-0.4507	-0.3109	0.9074	-0.0118	0.0134	0.7406	0.0703	1.1857	42.5727	9.636	9.4468
29	2.5188	-0.6416	0.3679	1.4289	-0.1472	1.8108	-0.322	-0.5394	-0.248	-0.1346	0.5653	0.7694	-0.2988	-0.6423	-0.3432	0.8002	0.0354	0.1848	0.924	0.2125	1.1272	40.1977	5.8429	18.6147
30	1.3677	0.6952	1.3019	2.2848	-0.5103	2.0489	-0.5697	-0.9366	-0.1214	1.1441	0.2759	0.386	-0.0322	-0.0892	-0.0254	1.0835	0.1976	0.2977	0.9324	0.1062	0.7752	47.8581	8.219	31.4037
31	0.9727	-0.7644	-0.3316	2.1968	0.4289	0.1668	-0.6127	-0.6377	0.0878	1.1484	0.3929	-0.4604	-0.8961	-0.273	0.0373	1.3297	0.267	0.0724	1.101	-0.1206	0.786	57.8043	16.4043	32.8781
32	0.42	0.097	0.462	2.4481	-0.4876	0.9504	0.3731	-0.4189	0.7797	0.5985	-0.472	-0.431	-1.334	-0.4362	0.0677	1.5749	0.2571	0.1149	0.9068	-0.1146	1.011	58.1629	24.8308	29.9231
33	2.3729	-2.0547	0.1596	3.8413	-1.2441	1.6731	-0.273	0.0006	0.4383	0.635	0.0079	-0.2928	-1.0047	-0.1185	-0.0234	1.1644	0.0511	0.0757	0.6849	-0.0564	1.1462	63.0485	18.754	21.9442
34	2.3724	-0.7655	0.8051	2.5745	-1.4944	2.0096	-0.5025	0.3736	0.2402	-0.6964	-0.0175	-0.7122	-0.4556	0.16	0.2816	0.8703	-0.0641	-0.0354	0.931	-0.1298	1.2446	80.7565	1.7162	30.0697
35	1.414	-2.11	1.7422	3.7867	-3.7708	4.368	-0.4344	-0.6354	0.693	0.4143	0.2332	0.0507	-0.2075	-0.9919	0.1127	0.8772	-0.1551	0.1286	1.0482	-0.2479	1.1464	76.6242	1.0191	29.4597
36	4.1163	-0.5993	0.5308	2.4691	-0.0411	2.1785	0.0034	0.7239	0.3015	-0.4524	-0.1779	-1.5246	-0.224	0.0748	0.3465	1.0405	-0.2095	0.1073	0.7352	0.0693	1.2103	73.318	20.25	15.7204
37	4.2573	2.9119	0.0848	2.9113	-0.4707	2.4088	-0.2408	0.2144	0.2257	-1.2791	0.3933	0.7594	0.7308	-0.366	-0.1413	1.3677	-0.1065	-0.3313	0.5043	0.0217	0.771	36.0682	27.6326	81.4972
38	4.0325	1.6964	1.4605	1.6587	0.532	2.5784	-1.1373	1.0898	-0.2467	-1.7656	0.9838	0.5879	0.2501	0.1258	-0.4669	3.0928	-0.7049	-0.2458	1.244	-0.253	-0.35	40.4248	29.989	62.8199
39	3.251	1.5382	0.817	3.2441	0.8279	1.7975	-0.4796	1.1434	-0.612	-0.7894	0.871	-0.4163	0.9123	0.3312	-0.1224	2.1107	-0.1766	0.1761	0.8791	-0.2591	1.0499	49.9036	20.8403	68.3819
40	0.5459	0.5929	0.1437	2.7095	-2.9714	2.9599	-0.0819	-0.0533	-0.3	-0.6639	-0.3194	-0.3278	0.7768	0.4621	0.3702	1.1715	0.2652	0.3416	0.8737	0.0898	1.0273	63.4607	31.5418	73.9915

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 30 through 123 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 124 through 254 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 255 through 293 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 294 through 366 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 367 through 401 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 30 through 184 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 185 through 224 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 225 through 293 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 294 through 318 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 319 through 401 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 30 through 215 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 216 through 259 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 260 through 293 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 294 through 318 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 319 through 366 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 367 through 401 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 30 through 123 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 124 through 254 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 255 through 293 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 294 through 366 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 367 through 400 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 30 through 254 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 255 through 293 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 294 through 401 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 30 through 284 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 285 through 400 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 30 through 101 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 102 through 123 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 124 through 165 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 166 through 224 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 225 through 254 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 255 through 284 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 285 through 318 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 319 through 340 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 341 through 366 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 367 through 400 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 30 through 194 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 195 through 224 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 225 through 293 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 294 through 400 )

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