PDB-4cad: Mechanism of farnesylated CAAX protein processing by the integral...

ID or keywords:

Entry

Database: PDB / ID: 4cad

Title

Mechanism of farnesylated CAAX protein processing by the integral membrane protease Rce1

Components

(ANTIBODY FAB FRAGMENT ...) x 2
RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

Keywords

PROTEIN BINDING / INTEGRAL MEMBRANE PROTEASE / MONOCLONAL ANTIBODY FAB FRAGMENT

Function / homology

Function and homology information

CAAX-box protein processing / plasma membrane => GO:0005886 /

metalloendopeptidase activity /

peptidase activity /

endopeptidase activity /

Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases /

proteolysis /

membrane /

plasma membrane
Similarity search - Function

Biological species

METHANOCOCCUS MARIPALUDIS (archaea)

MUS MUSCULUS (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Kulkarni, K. / Manolaridis, I. / Dodd, R.B. / Cronin, N. / Ogasawara, S. / Iwata, S. / Barford, D.

Citation

Journal: Nature / Year: 2013
Title: Mechanism of Farnesylated Caax Protein Processing by the Intramembrane Protease Rce1
Authors: Manolaridis, I. / Kulkarni, K. / Dodd, R.B. / Ogasawara, S. / Zhang, Z. / Bineva, G. / O'Reilly, N. / Hanrahan, S.J. / Thompson, A.J. / Cronin, N. / Iwata, S. / Barford, D.

History

Deposition	Oct 8, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 27, 2013	Provider: repository / Type: Initial release
Revision 1.1	Dec 11, 2013	Group: Database references
Revision 1.2	Dec 18, 2013	Group: Database references
Revision 1.3	Jan 24, 2018	Group: Source and taxonomy / Category: entity_src_gen Item: _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain
Revision 1.4	Jul 29, 2020	Group: Data collection / Derived calculations ...Data collection / Derived calculations / Other / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_database_status / pdbx_entity_nonpoly / struct_site / struct_site_gen Item: _chem_comp.mon_nstd_flag / _chem_comp.name ..._chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_database_status.status_code_sf / _pdbx_entity_nonpoly.name Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.5	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4cad.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb4cad.ent.gz	917.3 KB	Display	PDB format
PDBx/mmJSON format	4cad.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ca/4cad ftp://data.pdbj.org/pub/pdb/validation_reports/ca/4cad	HTTPS FTP

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Related structure data

Related structure data	3vg9S S: Starting model for refinement
Similar structure data	6vmj-3 6vmk-16 6vmk-12 6vmj-4 6vmk-5 6vmk-2 1fns-d 6vmk-13 6vmj-2 6vmk-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

3vg9S

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

A: ANTIBODY FAB FRAGMENT LIGHT CHAIN

B: ANTIBODY FAB FRAGMENT HEAVY CHAIN

C: RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

D: ANTIBODY FAB FRAGMENT LIGHT CHAIN

E: ANTIBODY FAB FRAGMENT HEAVY CHAIN

F: RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

G: ANTIBODY FAB FRAGMENT LIGHT CHAIN

H: ANTIBODY FAB FRAGMENT HEAVY CHAIN

I: RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

J: ANTIBODY FAB FRAGMENT LIGHT CHAIN

K: ANTIBODY FAB FRAGMENT HEAVY CHAIN

L: RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

hetero molecules

319 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: ANTIBODY FAB FRAGMENT LIGHT CHAIN

B: ANTIBODY FAB FRAGMENT HEAVY CHAIN

C: RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

hetero molecules

defined by author&software
79.5 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: ANTIBODY FAB FRAGMENT LIGHT CHAIN

E: ANTIBODY FAB FRAGMENT HEAVY CHAIN

F: RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

hetero molecules

defined by author&software
79.5 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

G: ANTIBODY FAB FRAGMENT LIGHT CHAIN

H: ANTIBODY FAB FRAGMENT HEAVY CHAIN

I: RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

hetero molecules

defined by author&software
79.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

J: ANTIBODY FAB FRAGMENT LIGHT CHAIN

K: ANTIBODY FAB FRAGMENT HEAVY CHAIN

L: RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

hetero molecules

defined by author&software
79.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	113.063, 90.087, 99.300
Angle α, β, γ (deg.)	89.06, 102.29, 90.00
Int Tables number	1
Space group name H-M	P1

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Antibody , 2 types, 8 molecules ADGJBEHK

#1: Antibody	ANTIBODY FAB FRAGMENT LIGHT CHAIN Mass: 23664.043 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Details: NATURAL SOURCE / Source: (natural) MUS MUSCULUS (house mouse)
#2: Antibody	ANTIBODY FAB FRAGMENT HEAVY CHAIN Mass: 24371.141 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Source: (natural) MUS MUSCULUS (house mouse)

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Protein / Non-polymers , 2 types, 327 molecules CFIL

#3: Protein	RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1 Mass: 31204.119 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) METHANOCOCCUS MARIPALUDIS (archaea) Description: LEIBNIZ-INSTITUT DSMZ - DEUTSCHE SAMMLUNG VON MIKROORGANISMEN UND ZELLKULTUREN GMBH Production host: ESCHERICHIA COLI BL21(DE3) (bacteria) / Variant (production host): C41 / References: UniProt: Q6LZY8
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 323 / Source method: isolated from a natural source / Formula: H₂O

#3: Protein

RAS AND A-FACTOR CONVERTING ENZYME 1, RCE1

Mass: 31204.119 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

METHANOCOCCUS MARIPALUDIS (archaea)
Description: LEIBNIZ-INSTITUT DSMZ - DEUTSCHE SAMMLUNG VON MIKROORGANISMEN UND ZELLKULTUREN GMBH
Production host:

ESCHERICHIA COLI BL21(DE3) (bacteria) / Variant (production host): C41 / References: UniProt: Q6LZY8

#6: Water

ChemComp-HOH / water /

Water

Mass: 18.015 Da / Num. of mol.: 323 / Source method: isolated from a natural source / Formula: H₂O

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Sugars , 2 types, 4 molecules

#4: Sugar

ChemComp-BOG / octyl beta-D-glucopyranoside / Beta-Octylglucoside / octyl beta-D-glucoside / octyl D-glucoside / octyl glucoside /

Octyl glucoside

Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C₁₄H₂₈O₆ / Comment: detergent*YM

#5: Sugar

ChemComp-LMT / DODECYL-BETA-D-MALTOSIDE

Type: D-saccharide / Mass: 510.615 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₄H₄₆O₁₁ / Comment: detergent*YM

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.11 Å³/Da / Density % sol: 60.45 % / Description: NONE
Crystal grow	pH: 7 / Details: 12.5 MM MOPS PH 7.0, 350 MM NACL, 30% PEG 400

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.91997
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Dec 17, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.91997 Å / Relative weight: 1
Reflection	Resolution: 2.5→42.34 Å / Num. obs: 129829 / % possible obs: 98.3 % / Observed criterion σ(I): 2.5 / Redundancy: 9.2 % / B_iso Wilson estimate: 42.97 Å² / R_merge(I) obs: 0.1 / Net I/σ(I): 11.1
Reflection shell	Resolution: 2.5→2.64 Å / Redundancy: 7.9 % / R_merge(I) obs: 0.77 / Mean I/σ(I) obs: 2.5 / % possible all: 95.9

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3VG9

3vg9

Resolution: 2.5→42.343 Å / SU ML: 0.3 / σ(F): 1.97 / Phase error: 42.97 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2669	6440	5 %
R_work	0.2262	-	-
obs	0.2282	128358	96.95 %

Solvent computation

Shrinkage radii: 0.7 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.5→42.343 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21358	0	74	323	21755

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	22034
X-RAY DIFFRACTION	f_angle_d	0.886	29982
X-RAY DIFFRACTION	f_dihedral_angle_d	13.943	7662
X-RAY DIFFRACTION	f_chiral_restr	0.059	3408
X-RAY DIFFRACTION	f_plane_restr	0.004	3698

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 (%)
2.5-2.5284	0.3583	170	0.3343	3254	X-RAY DIFFRACTION	79
2.5284-2.5582	0.3592	218	0.3332	4057	X-RAY DIFFRACTION	96
2.5582-2.5894	0.35	225	0.3142	4029	X-RAY DIFFRACTION	97
2.5894-2.6221	0.3645	217	0.318	4102	X-RAY DIFFRACTION	97
2.6221-2.6566	0.3824	243	0.3067	4061	X-RAY DIFFRACTION	98
2.6566-2.693	0.3598	204	0.3148	4120	X-RAY DIFFRACTION	99
2.693-2.7315	0.3537	220	0.2955	4205	X-RAY DIFFRACTION	99
2.7315-2.7722	0.3408	216	0.2803	4146	X-RAY DIFFRACTION	99
2.7722-2.8155	0.325	212	0.2789	4141	X-RAY DIFFRACTION	99
2.8155-2.8617	0.3109	218	0.2699	4163	X-RAY DIFFRACTION	99
2.8617-2.911	0.2693	194	0.2626	4218	X-RAY DIFFRACTION	99
2.911-2.964	0.3152	214	0.2677	4121	X-RAY DIFFRACTION	99
2.964-3.0209	0.3006	216	0.2643	4117	X-RAY DIFFRACTION	98
3.0209-3.0826	0.3073	199	0.2625	3869	X-RAY DIFFRACTION	92
3.0826-3.1496	0.2864	197	0.2417	4138	X-RAY DIFFRACTION	99
3.1496-3.2228	0.2844	217	0.2449	4207	X-RAY DIFFRACTION	100
3.2228-3.3034	0.2578	241	0.229	4114	X-RAY DIFFRACTION	100
3.3034-3.3927	0.2857	236	0.2279	4136	X-RAY DIFFRACTION	99
3.3927-3.4925	0.2645	237	0.2226	4184	X-RAY DIFFRACTION	100
3.4925-3.6051	0.2133	221	0.2122	4215	X-RAY DIFFRACTION	100
3.6051-3.7339	0.2468	241	0.205	4125	X-RAY DIFFRACTION	100
3.7339-3.8833	0.2271	218	0.1991	4145	X-RAY DIFFRACTION	99
3.8833-4.0599	0.2449	204	0.1957	4219	X-RAY DIFFRACTION	99
4.0599-4.2738	0.2257	226	0.186	4131	X-RAY DIFFRACTION	99
4.2738-4.5413	0.2205	190	0.1721	3968	X-RAY DIFFRACTION	94
4.5413-4.8914	0.2043	204	0.1673	4151	X-RAY DIFFRACTION	99
4.8914-5.3828	0.1991	240	0.1745	4185	X-RAY DIFFRACTION	100
5.3828-6.1596	0.2462	196	0.1813	4175	X-RAY DIFFRACTION	99
6.1596-7.7527	0.2618	260	0.2059	4127	X-RAY DIFFRACTION	99
7.7527-42.3494	0.3046	146	0.2463	3095	X-RAY DIFFRACTION	73

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	4.0206	2.2874	0.8281	3.5883	-2.559	4.6699	0.022	-0.6685	-0.3854	0.5237	-0.7088	-1.5944	-0.1614	-0.1944	0.7608	0.4963	0.1432	-0.194	0.5363	-0.0483	0.8867	-70.2992	-18.4682	-60.0165
2	8.2935	-6.748	-6.1372	8.3675	3.802	4.9988	0.191	-1.476	0.1663	-0.1766	0.5403	0.056	1.478	0.3526	-0.7536	0.4865	-0.1233	-0.1119	0.4608	-0.0153	0.4454	-84.1051	-15.415	-62.6709
3	7.748	4.5548	0.9741	6.8937	1.9205	9.4086	0.5391	0.1633	0.4324	-0.1264	-0.5792	-0.6908	-0.0343	0.5089	0.0149	0.2925	0.0988	0.0294	0.3779	0.1038	0.4637	-70.978	-7.6779	-66.891
4	6.5805	-1.8899	0.4265	5.1217	0.9006	1.8248	0.0417	-0.1023	-0.218	-0.2059	0.0536	-0.5546	0.1666	0.0596	-0.1504	0.289	-0.1006	0.0715	0.3486	0.0994	0.3672	-73.3334	-13.5172	-67.8369
5	1.9178	1.0486	0.9848	1.7571	2.2724	7.4489	0.0093	-0.1532	-0.0366	0.2277	0.0207	0.1172	0.1043	-0.1799	-0.0285	0.424	-0.0285	-0.127	0.3093	-0.0181	0.8404	-54.0089	-8.8323	-35.7618
6	4.2495	1.5026	2.0685	0.6649	0.3996	4.0779	-0.6684	0.3768	1.1861	-0.6895	0.1202	0.8229	-0.4087	0.9347	0.4634	0.7234	0.0767	-0.2241	0.4607	0.0088	0.5009	-71.6728	10.0983	-68.2019
7	7.6282	2.3619	1.9784	6.174	1.0806	2.3501	-0.1461	-0.0009	0.7496	0.1627	0.1031	0.7173	-0.2836	0.1629	0.0095	0.6844	0.1382	-0.0199	0.276	-0.0515	0.5388	-79.3415	9.1049	-65.3353
8	6.8412	0.224	4.5449	5.0975	3.3616	7.3873	-0.5141	-0.0152	0.2543	-0.2617	0.1153	0.3685	-0.2706	0.3648	0.2789	0.4735	0.0132	0.0172	0.4043	0.1632	0.2708	-76.6464	3.6117	-66.8685
9	1.9823	0.5379	1.6726	0.6232	-0.2461	2.391	0.1418	-0.0706	0.3836	-0.2148	-0.222	-0.6556	0.1879	0.0126	0.0614	0.4006	0.1428	-0.0861	0.3367	-0.1224	0.7967	-53.1792	2.4845	-49.3261
10	4.6819	-5.0316	2.7784	5.0035	-2.9502	3.4802	0.1068	0.2259	-0.009	0.2591	-0.5352	0.4778	-0.3992	0.2737	0.4567	0.4853	-0.0764	-0.1395	0.394	-0.1467	0.8745	-43.0151	2.6845	-42.3956
11	1.7688	0.0243	-0.2882	0.8132	0.0869	4.8411	-0.1386	0.1903	-0.0019	-0.3445	-0.005	0.5185	0.4025	-1.2096	0.1893	0.6185	-0.1059	-0.1654	0.7209	-0.0093	0.7435	-104.9077	-9.4413	-87.1474
12	5.3256	0.6497	0.6313	2.7193	-3.5438	5.068	-0.0889	-1.7368	0.7292	1.0713	-0.3834	-2.0097	-0.7458	0.0839	0.4109	1.5823	-0.1784	-0.5486	1.2414	-0.0814	1.1199	-77.5437	2.9839	-93.4216
13	1.5805	4.244	0.8731	1.9904	2.3094	0.486	-1.6951	0.8447	1.6218	-2.5437	0.4226	0.9873	-0.7319	1.3312	1.1524	1.8412	-0.1123	-0.1736	1.0619	0.1741	1.0647	-83.7568	-15.2585	-86.2765
14	2.158	0.3245	0.9679	1.3029	0.0951	5.4981	-0.2297	0.3375	-0.0115	-0.5486	0.1121	0.4746	-0.0795	-1.1056	0.0604	0.6685	-0.0316	-0.2398	0.6987	0.0057	0.6694	-101.2034	-2.5432	-91.5163
15	2.0103	-1.9421	-2.0519	3.0041	-1.11	7.2089	0.3332	0.4965	-1.0628	-0.9249	0.079	2.0673	-0.5216	-2.3953	-0.4702	1.0356	0.0625	-0.2733	1.6694	0.3393	1.1579	-113.6086	3.6305	-107.4763
16	4.7178	-0.3893	-0.5034	2.8321	-0.5332	4.9198	0.5215	-0.4147	-0.1211	-0.4859	0.5073	0.4949	0.122	-0.0138	-0.8882	0.5226	-0.1125	0.0201	0.22	-0.0388	0.461	-127.6491	-63.4387	-60.2576
17	2.3886	-1.2831	-0.4212	2.572	-1.4596	3.0273	-0.0643	0.4717	0.2917	-0.294	0.0376	0.3312	-0.0164	0.1026	0.0648	0.646	0.0451	-0.1365	0.3243	-0.0868	0.4658	-130.7217	-56.5288	-69.7614
18	2.3168	-3.0927	1.3702	4.3951	0.199	3.0731	-0.0165	0.0288	-0.2332	-0.8678	0.0437	0.7415	-0.2259	-0.1076	0.0676	0.6067	0.0188	-0.0964	0.3107	-0.0731	0.5697	-130.3665	-58.3384	-64.8559
19	2.7202	0.6141	1.0506	2.3213	1.1173	6.2104	0.0686	-0.3766	0.126	-0.4762	0.076	-0.0057	-0.597	0.1718	-0.2366	0.5411	0.1457	0.0053	0.527	-0.0294	0.3047	-106.4795	-52.4315	-38.4873
20	3.2026	1.7491	2.6022	5.4044	2.7289	6.7508	0.3714	-0.6454	0.0541	0.5062	-0.2602	0.145	0.1834	-0.6014	-0.1331	0.4014	0.0423	0.0486	0.5185	0.0315	0.3352	-112.2306	-54.4702	-34.6204
21	4.6443	0.8223	2.2759	3.9795	4.6667	9.3692	-0.1558	-0.2099	0.2582	-0.1863	0.0509	-0.4149	-0.6189	-0.8591	0.1194	0.4152	-0.0126	-0.1418	0.3481	0.0602	0.6434	-132.2475	-35.1997	-66.1688
22	6.5108	-1.3467	2.8474	0.1722	-0.2502	4.8469	0.1843	0.3517	-0.4171	0.3862	0.61	-0.1481	0.2094	0.3954	-0.9472	0.5408	-0.0397	-0.0589	0.2012	-0.0188	0.7792	-133.3293	-43.4056	-68.8957
23	1.719	0.1344	0.7301	0.7738	0.0276	1.7766	-0.1463	0.1037	0.2303	0.1882	-0.0934	0.3752	-0.16	0.1132	0.2514	0.4083	-0.0654	-0.0257	0.3584	0.0268	0.4912	-112.4483	-40.9955	-49.767
24	2.1972	-4.5277	6.0531	2.469	-3.5927	3.796	-0.5008	-0.5557	0.6126	-0.0118	0.1997	0.0402	-0.3556	-0.0818	0.5307	0.5032	-0.0842	0.0239	0.3299	-0.0398	0.5563	-104.654	-45.1413	-46.8587
25	6.4946	-4.387	0.7518	6.8843	1.0847	2.1658	-0.0712	-0.4255	0.5617	-0.0061	0.2452	-1.0936	0.0639	0.3848	-0.214	0.301	0.0292	0.0519	0.4312	0.0485	0.4362	-97.5796	-42.9591	-42.6078
26	2.6656	1.0591	0.2872	1.3254	0.3615	3.6538	-0.0883	0.1478	-0.0042	-0.3648	0.0189	0.5577	0.682	-1.1295	0.0373	0.5751	-0.085	-0.1184	0.7667	0.0224	0.6189	-161.9136	-54.8519	-86.9541
27	6.2708	-0.9632	-0.6059	9.3823	-3.0157	3.6149	0.341	-1.5395	0.127	-0.5674	-0.7457	-0.8417	-0.6259	0.2808	0.2199	1.321	-0.183	-0.5696	1.1951	-0.2012	1.249	-135.6198	-45.5661	-91.837
28	3.6107	1.3686	2.9946	2.2907	2.0179	6.0214	-0.4319	-0.0601	0.2113	-0.6518	0.174	0.5557	-0.2507	-1.2927	0.2882	0.6598	-0.0416	-0.1925	0.8435	0.0276	0.5554	-159.5558	-49.0147	-89.9563
29	5.601	1.113	-0.2895	4.3798	2.7945	3.1482	0.0648	0.5832	-0.7129	-0.2171	0.2614	0.4205	-0.1948	-0.1442	-0.261	0.6167	-0.0218	-0.1104	0.6171	0.0672	0.4192	-149.9424	-42.7658	-96.5023
30	8.1544	-6.3898	1.7311	1.9973	-0.898	7.3245	-0.0233	0.416	-0.7924	-0.8747	0.3849	1.394	-1.0194	-1.71	-0.3845	1.0581	0.0068	-0.1831	1.538	0.2113	1.2341	-168.7241	-40.6795	-107.7042
31	9.7136	7.1003	-1.4976	5.279	-0.7034	2.5749	0.2011	1.5216	0.2135	-0.9434	0.1011	-0.3837	-0.4047	-0.1983	-0.1952	0.7742	0.1511	0.0069	0.4406	0.0329	0.9238	-57.1549	-55.1104	-51.0133
32	4.3214	0.4112	0.6014	1.0853	-0.0981	0.7471	0.2489	0.0529	-0.1636	0.2798	-0.1819	-0.3544	0.0705	-0.0229	-0.0572	0.6791	0.056	-0.1257	0.3186	0.0953	0.6175	-68.3959	-58.662	-41.3056
33	1.896	-0.6635	0.6011	6.4986	-4.5489	5.5565	0.0227	0.5928	0.1075	-0.9317	0.0356	-0.2757	0.4142	0.0066	-0.0068	0.4508	-0.0051	0.0639	0.4725	-0.0437	0.2917	-88.7133	-55.1759	-69.133
34	3.1802	-0.826	1.5971	6.0605	-4.8056	7.7087	0.1524	0.5405	0.1683	-0.9517	-0.2315	-0.1571	0.1036	0.7981	0.0195	0.4409	0.002	0.076	0.3774	0.0207	0.4981	-86.0457	-53.7239	-70.3082
35	5.4396	1.2948	2.8704	2.0438	-6.3103	7.6693	0.5715	1.4405	-0.5601	-1.9873	0.5041	-0.202	0.8289	-0.3728	-1.0248	1.2099	0.1228	0.0268	1.0392	-0.0655	0.4067	-92.1255	-58.5177	-79.0307
36	2.3583	-1.1308	2.6543	1.2819	-3.3151	2.0848	-0.0046	0.0746	0.1142	0.6439	0.286	0.1546	-0.5607	0.1473	-0.2747	0.7144	0.0218	0.0636	0.3572	0.0517	0.755	-71.5951	-32.633	-42.6689
37	4.1263	-1.71	0.2333	1.6865	-1.7343	4.9811	0.2326	0.1958	-0.0644	0.2845	0.1005	-0.0232	-0.0843	-0.0572	-0.4124	0.4585	-0.0201	-0.0236	0.202	0.0371	0.6213	-61.7952	-37.1372	-43.5794
38	5.5706	0.8445	3.7245	1.6183	-2.3568	8.2019	0.4028	0.0662	-0.6662	0.1603	0.2536	0.4558	0.2437	0.0217	-0.8327	0.4747	0.0656	0.0525	0.1874	-0.0831	0.7285	-63.5742	-41.887	-42.2573
39	3.6452	-0.7963	1.8042	0.8908	-0.7575	2.7827	-0.3222	0.3265	0.6351	-0.0199	-0.0096	-0.2341	-0.015	-0.1192	0.2767	0.4125	-0.0392	0.0525	0.2428	0.0115	0.6168	-88.1283	-41.5413	-58.7791
40	8.334	3.9396	2.6718	7.8709	2.3294	5.6049	-0.2192	0.0845	0.6844	-0.4971	-0.0476	0.1307	-0.0916	-0.5748	0.2725	0.3661	0.0561	0.0851	0.4781	0.1039	0.3263	-97.3675	-43.8873	-63.4802
41	-0.0029	0.0268	0.0171	0.5956	0.441	0.3321	0.445	-0.1221	-0.7696	-0.7164	-0.1831	1.4608	0.5703	-0.0365	-0.2682	1.2457	0.0581	-0.4491	0.7975	-0.1133	1.4083	-16.9677	-48.5382	-24.4434
42	3.8406	0.1099	1.9897	2.9981	-0.4678	2.3969	0.0639	0.3837	-0.3351	-0.0236	0.0164	-0.5151	0.2363	0.8601	0.0008	0.4959	0.1088	0.0348	0.9361	0.0383	0.6228	-32.8897	-55.1998	-34.4868
43	2.3765	0.0652	-1.1696	1.6594	3.003	6.1127	1.1036	0.7005	-0.518	-0.1479	0.0161	-1.0132	-1.035	-1.3822	-0.9279	0.9145	0.23	0.0561	1.2846	0.0835	1.3573	-16.5588	-61.1304	-15.3615
44	6.6191	-2.5436	-2.353	2.9371	1.5726	3.1667	-0.8843	-0.8101	0.1483	0.5827	0.6533	-0.3347	-0.0548	0.1015	0.2258	0.8187	0.04	-0.1726	0.5508	0.035	0.4824	-46.2199	-49.4984	-10.7734
45	2.0457	-2.2726	0.0576	2.3665	-0.2477	4.7583	-0.5329	-0.3931	0.2259	0.9881	0.3684	-0.8328	-0.1829	0.8429	0.1168	0.6908	-0.0327	-0.2918	0.6606	0.0499	0.7008	-37.8157	-46.0831	-19.2906
46	2.0122	2.0798	1.937	7.7811	0.9977	3.2181	-0.4383	2.0701	0.6271	-1.8275	-0.058	-0.4368	-1.8111	-0.0229	0.334	0.7536	-0.0163	0.1317	0.8685	0.0478	0.3426	-115.4387	-10.8966	-50.679
47	0.8367	0.9522	1.4999	5.9267	-1.7659	5.3843	0.5971	0.4789	-0.9892	-0.6631	-0.267	0.8238	0.8486	0.4737	-0.2775	0.5166	0.1757	-0.0805	0.5049	-0.0838	0.7213	-129.7727	-20.9779	-45.7729
48	2.8242	1.4334	0.6602	4.2171	-0.8489	3.0198	0.1308	0.0724	-0.1697	0.0786	0.104	0.4184	0.2208	-0.0356	-0.2358	0.3008	0.0854	0.0197	0.3525	-0.0711	0.4423	-124.1793	-12.2784	-40.3632
49	3.7112	2.6651	-1.3367	8.0471	-4.5654	7.0302	-0.1102	0.4854	-0.0888	0.1793	0.1335	-0.1533	0.3019	0.0212	-0.0337	0.4551	0.0157	-0.0464	0.357	-0.0473	0.7151	-145.0459	-9.8418	-69.8797
50	3.1101	-1.487	2.0749	4.8707	-4.9476	6.6993	0.1717	0.4682	-0.2112	-0.68	-0.3006	-0.2736	0.6463	0.5648	0.1352	0.5021	0.0227	0.0327	0.4069	-0.0454	0.7015	-143.7714	-9.5746	-71.612
51	6.2327	-0.1857	0.798	5.8777	-1.3533	1.5531	-0.1995	0.0719	0.5142	-0.3647	-0.258	0.0039	-0.2687	0.2269	0.5266	0.4977	0.0225	-0.1027	0.4392	0.0142	0.3186	-122.1113	8.0478	-43.1298
52	5.2405	-0.3488	1.126	5.5066	-1.3407	4.2405	-0.084	-0.0074	0.4191	-0.1947	0.0082	-0.5909	0.2041	0.1987	0.14	0.4231	0.0099	-0.091	0.3314	0.0524	0.3919	-119.949	7.9381	-43.4368
53	1.9538	-0.5144	1.4311	0.7628	0.1132	2.0392	0.1732	-0.4701	0.0389	0.0407	0.082	0.3965	-0.2172	-0.6045	-0.2523	0.4504	-0.0154	0.0791	0.5407	0.1414	0.4425	-132.2869	6.4218	-50.5595
54	5.5001	2.4536	-0.6921	4.1686	1.8742	5.8549	-0.1201	0.3124	0.3105	-0.0236	0.1361	-0.018	0.0894	-0.5519	0.0461	0.3541	0.0122	-0.0473	0.3889	0.0878	0.7958	-153.424	0.3708	-63.6918
55	2.6974	1.4868	1.1585	4.2081	1.613	4.8519	0.1768	0.2747	0.033	-0.0981	0.0196	-0.062	-0.1165	-0.2846	-0.1644	0.3689	-0.0114	-0.0851	0.3796	0.0607	0.9421	-153.8231	1.2564	-63.6423
56	9.7414	-1.8754	6.5163	3.6756	-2.3078	5.7597	-0.2699	0.4141	0.0585	0.4353	0.1051	-0.4443	0.0163	0.912	0.1916	0.4512	0.1845	-0.0058	0.6975	-0.0357	0.725	-88.3863	-9.7122	-33.848
57	4.9653	-2.6858	1.2751	2.0155	0.6202	3.446	-0.1102	-0.3834	-0.5365	0.2068	0.5582	-0.2873	-0.6463	-0.4473	-0.306	0.9012	0.1093	-0.0162	1.224	0.2448	1.5129	-73.1527	-16.1864	-15.5343
58	1.9014	-0.4112	-1.9645	0.7055	1.069	2.4688	-0.8118	-0.5636	0.0702	0.7493	0.4891	-0.2763	0.0404	0.3312	0.2612	1.0374	0.2045	-0.2325	0.7808	0.052	0.4982	-102.1584	-4.0539	-10.195
59	6.2305	-2.1955	1.2916	0.7714	-0.4497	0.2632	0.3917	0.8658	0.2148	0.1224	0.0104	0.7059	-0.2795	-1.3423	-0.355	0.865	-0.2368	0.055	1.5455	0.0257	1.548	-111.4065	-18.3134	-22.7972
60	3.1077	-1.2955	0.8301	3.4588	-0.2696	3.7873	-0.2525	-0.3982	0.2907	0.7177	0.0598	-0.6307	0.1068	1.0298	0.1924	0.6786	0.0547	-0.2446	0.6966	0.0352	0.6408	-93.8758	-0.5586	-19.1382

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 2:20)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 21:30)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 31:45)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 46:105)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 106:212)
6	X-RAY DIFFRACTION	6	(CHAIN B AND RESID 2:39)
7	X-RAY DIFFRACTION	7	(CHAIN B AND RESID 40:82)
8	X-RAY DIFFRACTION	8	(CHAIN B AND RESID 83:108)
9	X-RAY DIFFRACTION	9	(CHAIN B AND RESID 109:181)
10	X-RAY DIFFRACTION	10	(CHAIN B AND RESID 182:225)
11	X-RAY DIFFRACTION	11	(CHAIN C AND RESID 8:105)
12	X-RAY DIFFRACTION	12	(CHAIN C AND RESID 106:116)
13	X-RAY DIFFRACTION	13	(CHAIN C AND RESID 117:127)
14	X-RAY DIFFRACTION	14	(CHAIN C AND RESID 128:263)
15	X-RAY DIFFRACTION	15	(CHAIN C AND RESID 264:269)
16	X-RAY DIFFRACTION	16	(CHAIN D AND RESID 2:23)
17	X-RAY DIFFRACTION	17	(CHAIN D AND RESID 24:63)
18	X-RAY DIFFRACTION	18	(CHAIN D AND RESID 64:105)
19	X-RAY DIFFRACTION	19	(CHAIN D AND RESID 106:139)
20	X-RAY DIFFRACTION	20	(CHAIN D AND RESID 140:212)
21	X-RAY DIFFRACTION	21	(CHAIN E AND RESID 2:86)
22	X-RAY DIFFRACTION	22	(CHAIN E AND RESID 87:108)
23	X-RAY DIFFRACTION	23	(CHAIN E AND RESID 109:165)
24	X-RAY DIFFRACTION	24	(CHAIN E AND RESID 166:185)
25	X-RAY DIFFRACTION	25	(CHAIN E AND RESID 186:225)
26	X-RAY DIFFRACTION	26	(CHAIN F AND RESID 8:103)
27	X-RAY DIFFRACTION	27	(CHAIN F AND RESID 104:126)
28	X-RAY DIFFRACTION	28	(CHAIN F AND RESID 127:232)
29	X-RAY DIFFRACTION	29	(CHAIN F AND RESID 233:262)
30	X-RAY DIFFRACTION	30	(CHAIN F AND RESID 263:269)
31	X-RAY DIFFRACTION	31	(CHAIN G AND RESID 1:5)
32	X-RAY DIFFRACTION	32	(CHAIN G AND RESID 6:105)
33	X-RAY DIFFRACTION	33	(CHAIN G AND RESID 106:154)
34	X-RAY DIFFRACTION	34	(CHAIN G AND RESID 155:202)
35	X-RAY DIFFRACTION	35	(CHAIN G AND RESID 203:212)
36	X-RAY DIFFRACTION	36	(CHAIN H AND RESID 1:28)
37	X-RAY DIFFRACTION	37	(CHAIN H AND RESID 29:82)
38	X-RAY DIFFRACTION	38	(CHAIN H AND RESID 83:109)
39	X-RAY DIFFRACTION	39	(CHAIN H AND RESID 110:171)
40	X-RAY DIFFRACTION	40	(CHAIN H AND RESID 172:225)
41	X-RAY DIFFRACTION	41	(CHAIN I AND RESID 7:11)
42	X-RAY DIFFRACTION	42	(CHAIN I AND RESID 12:60)
43	X-RAY DIFFRACTION	43	(CHAIN I AND RESID 61:70)
44	X-RAY DIFFRACTION	44	(CHAIN I AND RESID 71:124)
45	X-RAY DIFFRACTION	45	(CHAIN I AND RESID 125:268)
46	X-RAY DIFFRACTION	46	(CHAIN J AND RESID 1:6)
47	X-RAY DIFFRACTION	47	(CHAIN J AND RESID 7:24)
48	X-RAY DIFFRACTION	48	(CHAIN J AND RESID 25:106)
49	X-RAY DIFFRACTION	49	(CHAIN J AND RESID 107:155)
50	X-RAY DIFFRACTION	50	(CHAIN J AND RESID 156:212)
51	X-RAY DIFFRACTION	51	(CHAIN K AND RESID 1:62)
52	X-RAY DIFFRACTION	52	(CHAIN K AND RESID 63:107)
53	X-RAY DIFFRACTION	53	(CHAIN K AND RESID 108:134)
54	X-RAY DIFFRACTION	54	(CHAIN K AND RESID 135:172)
55	X-RAY DIFFRACTION	55	(CHAIN K AND RESID 173:225)
56	X-RAY DIFFRACTION	56	(CHAIN L AND RESID 8:60)
57	X-RAY DIFFRACTION	57	(CHAIN L AND RESID 61:70)
58	X-RAY DIFFRACTION	58	(CHAIN L AND RESID 71:118)
59	X-RAY DIFFRACTION	59	(CHAIN L AND RESID 123:128)
60	X-RAY DIFFRACTION	60	(CHAIN L AND RESID 129:268)

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