PDB-5d5l: PreQ1-II riboswitch with an engineered G-U wobble pair bound to Cs+

ID or keywords:

Entry

Database: PDB / ID: 5d5l

Title

PreQ1-II riboswitch with an engineered G-U wobble pair bound to Cs+

Components

PreQ1-II riboswitch

Keywords

RNA / GU wobble / pseudoknot / Shine-Dalgarno sequence

Function / homology

: / 7-DEAZA-7-AMINOMETHYL-GUANINE / RNA / RNA (> 10)

Function and homology information

Biological species

Lactobacillus rhamnosus LOCK908 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.5 Å

Authors

Wedekind, J.E. / Liberman, J.A. / Salim, M.

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM063162	United States
National Institutes of Health/National Center for Research Resources (NIH/NCRR)	RR026501	United States

Citation

Journal: to be published
Title: Cesium(I) binding to G-U-wobble base pairs in preQ1 riboswitches with implications for crystallographic phasing
Authors: Belashov, I.A. / Liberman, J.A. / Salim, M. / Wedekind, J.E.

History

Deposition	Aug 10, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 10, 2016	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 2017	Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Dec 4, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr1_symmetry / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry / _struct_conn_type.id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5d5l.cif.gz	440.1 KB	Display	PDBx/mmCIF format
PDB format	pdb5d5l.ent.gz	364.8 KB	Display	PDB format
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Validation report

Summary document	5d5l_validation.pdf.gz	451.1 KB	Display	wwPDB validaton report
Full document	5d5l_full_validation.pdf.gz	455.5 KB	Display
Data in XML	5d5l_validation.xml.gz	14 KB	Display
Data in CIF	5d5l_validation.cif.gz	21.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d5/5d5l ftp://data.pdbj.org/pub/pdb/validation_reports/d5/5d5l	HTTPS FTP

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Related structure data

Related structure data	4jf2S S: Starting model for refinement
Similar structure data	4jf2-d 5a9p-d 5dh6-d 5eao-d 5dh8-d 5di2-d 7d7l-2 7jiw-d 4j2c-d 5dqk-d 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 - HomologyF&H Search

Related structure data

4jf2S

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	#121 - Jan 2010 70S Ribosomes similarity (1) #130 - Oct 2010 Riboswitches similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #157 - Jan 2013 Transfer-Messenger RNA similarity (1) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #253 - Jan 2021 Expressome similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #260 - Aug 2021 Ribonuclease P similarity (1) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1) #15 - Mar 2001 Transfer RNA similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #10 - Oct 2000 Ribosome similarity (1) #245 - May 2020 Spliceosomes similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #65 - May 2005 Self-splicing RNA similarity (1) #98 - Feb 2008 Small Interfering RNA similarity (1) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #105 - Sep 2008 Ribonuclease A similarity (1) #230 - Feb 2019 Initiation Factor eIF4E similarity (1) #104 - Aug 2008 Selenocysteine Synthase similarity (1) #161 - May 2013 Ricin similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #227 - Nov 2018 Telomerase similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#121 - Jan 2010
70S Ribosomes
similarity (1)
#130 - Oct 2010
Riboswitches
similarity (1)
#16 - Apr 2001
Aminoacyl-tRNA Synthetases
similarity (1)
#157 - Jan 2013
Transfer-Messenger RNA
similarity (1)
#229 - Jan 2019
Fluorescent RNA Aptamers
similarity (1)
#253 - Jan 2021
Expressome
similarity (1)
#181 - Jan 2015
Cascade and CRISPR
similarity (1)
#260 - Aug 2021
Ribonuclease P
similarity (1)
#249 - Sep 2020
SARS-CoV-2 RNA-dependent RNA Polymerase
similarity (1)
#15 - Mar 2001
Transfer RNA
similarity (1)
#146 - Feb 2012
Aminoglycoside Antibiotics
similarity (1)
#210 - Jun 2017
Adenine Riboswitch in Action
similarity (1)
#87 - Mar 2007
Zinc Fingers
similarity (1)
#10 - Oct 2000
Ribosome
similarity (1)
#245 - May 2020
Spliceosomes
similarity (1)
#262 - Oct 2021
Fifty Years of Open Access to PDB Structures
similarity (1)
#65 - May 2005
Self-splicing RNA
similarity (1)
#98 - Feb 2008
Small Interfering RNA
similarity (1)
#226 - Oct 2018
Aminoglycoside Antibiotics and Resistance
similarity (1)
#105 - Sep 2008
Ribonuclease A
similarity (1)
#230 - Feb 2019
Initiation Factor eIF4E
similarity (1)
#104 - Aug 2008
Selenocysteine Synthase
similarity (1)
#161 - May 2013
Ricin
similarity (1)
#143 - Nov 2011
Toll-like Receptors
similarity (1)
#266 - Feb 2022
Oligosaccharyltransferase
similarity (1)
#106 - Oct 2008
Poly(A) Polymerase
similarity (1)
#81 - Sep 2006
Elongation Factors
similarity (1)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)
#227 - Nov 2018
Telomerase
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: PreQ1-II riboswitch

B: PreQ1-II riboswitch

C: PreQ1-II riboswitch

D: PreQ1-II riboswitch

hetero molecules

105 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: PreQ1-II riboswitch

hetero molecules

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

2

B: PreQ1-II riboswitch

hetero molecules

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

3

C: PreQ1-II riboswitch

hetero molecules

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

4

D: PreQ1-II riboswitch

hetero molecules

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

Unit cell

Length a, b, c (Å)	86.358, 57.833, 99.493
Angle α, β, γ (deg.)	90.000, 107.640, 90.000
Int Tables number	4
Space group name H-M	P12₁1

#1: RNA chain	PreQ1-II riboswitch Mass: 24851.574 Da / Num. of mol.: 4 / Mutation: C5G,C6G,G7C,C14G,G15U / Source method: obtained synthetically Details: This sequence was obtained from the 5-prime-leader of the queT gene Source: (synth.) Lactobacillus rhamnosus LOCK908 (bacteria)
#2: Chemical	... ChemComp-CS / CESIUM ION Mass: 132.905 Da / Num. of mol.: 32 / Source method: obtained synthetically / Formula: Cs
#3: Chemical	ChemComp-PRF / 7-DEAZA-7-AMINOMETHYL-GUANINE Mass: 179.179 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₇H₉N₅O
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: Mg
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 196 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.38 Å³/Da / Density % sol: 48.36 % / Description: Thin plates of size 300 um x 50 um x 20 um
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 14.4% (w/v) poly(ethylene) glycol 6000, 0.130 M MgOAc2, 0.001 M spermine-HCl, 0.020 M KCl, 0.130 M CsCl and 0.050 M Na-cacodylate pH 6.0 Temp details: isothermal incubation

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Data collection

Diffraction

Mean temperature: 100 K / Ambient temp details: phi-axis rotation

Diffraction source

Source:

SYNCHROTRON / Site:

SSRL

/ Beamline: BL11-1 / Wavelength: 1.17 Å

Detector

Type: PSI PILATUS 6M / Detector: PIXEL / Date: Dec 8, 2013 / Details: Rh coated focusing mirror

Radiation

Monochromator: Si(111) Side scattering bent cube-root I-beam single crystal; asymmetric cut 4.965 degs
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.17 Å / Relative weight: 1

Reflection

Redundancy: 2.8 % / Number: 86950 / R_merge(I) obs: 0.071 / Χ²: 1.07 / D res high: 2.5 Å / D res low: 50 Å / Num. obs: 30551 / % possible obs: 92.9

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	ID	R_merge(I) obs	Chi squared	Redundancy
5.38	50	1	0.054	1.038	2.9
4.27	5.38	1	0.046	1.045	2.9
3.73	4.27	1	0.051	1.054	3
3.39	3.73	1	0.065	1.063	2.8
3.15	3.39	1	0.082	1.086	3
2.96	3.15	1	0.113	1.145	2.8
2.82	2.96	1	0.209	1.142	2.9
2.69	2.82	1	0.315	1.062	3
2.59	2.69	1	0.45	1.062	2.7
2.5	2.59	1	0.502	1.01	2.2

Reflection

Resolution: 2.5→50 Å / Num. obs: 30551 / % possible obs: 92.9 % / Redundancy: 2.8 % / B_iso Wilson estimate: 53.52 Å² / R_merge(I) obs: 0.071 / Χ²: 1.074 / Net I/av σ(I): 13.937 / Net I/σ(I): 12.1 / Num. measured all: 86950

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	% possible all
2.5-2.59	2.2	0.502	2351	1.01	72.7
2.59-2.69	2.7	0.45	3014	1.062	92.2
2.69-2.82	3	0.315	3169	1.062	97.3
2.82-2.96	2.9	0.209	3156	1.142	96.6
2.96-3.15	2.8	0.113	3060	1.145	94.1
3.15-3.39	3	0.082	3193	1.086	96.8
3.39-3.73	2.8	0.065	3129	1.063	95.2
3.73-4.27	3	0.051	3153	1.054	96
4.27-5.38	2.9	0.046	3155	1.045	94.8
5.38-50	2.9	0.054	3171	1.038	93

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
Blu-Ice		data collection
HKL-2000		data reduction
PHASER		phasing
PHENIX	(phenix.refine: 1.9_1692)	refinement
PDB_EXTRACT	3.15	data extraction
SCALEPACK		data scaling
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4jf2

4jf2

Resolution: 2.5→49.373 Å / SU ML: 0.41 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 32.45 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.247	3657	6.53 %	random
R_work	0.1988	52384	-	-
obs	0.202	56041	87.73 %	-

Solvent computation

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

Displacement parameters

B_iso max: 248.59 Å² / B_iso mean: 69.5077 Å² / B_iso min: 19.12 Å²

Refinement step

Cycle: final / Resolution: 2.5→49.373 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	0	6576	135	196	6907
B_iso mean	-	-	60.03	51.48	-
Num. residues	-	-	-	-	308

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	7610
X-RAY DIFFRACTION	f_angle_d	0.589	11625
X-RAY DIFFRACTION	f_chiral_restr	0.027	1536
X-RAY DIFFRACTION	f_plane_restr	0.002	312
X-RAY DIFFRACTION	f_dihedral_angle_d	14.287	3700

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 26

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.4943-2.5272	0.3975	76	0.3654	1133	1209	50
2.5272-2.5618	0.448	106	0.3516	1497	1603	66
2.5618-2.5984	0.4029	124	0.3509	1726	1850	74
2.5984-2.6372	0.3958	135	0.3306	1913	2048	84
2.6372-2.6784	0.3417	148	0.3269	2093	2241	91
2.6784-2.7223	0.391	140	0.3089	2112	2252	93
2.7223-2.7692	0.3566	153	0.3044	2160	2313	92
2.7692-2.8196	0.3304	151	0.318	2128	2279	94
2.8196-2.8738	0.4179	147	0.3146	2112	2259	91
2.8738-2.9324	0.3327	145	0.3025	2082	2227	92
2.9324-2.9962	0.3177	152	0.2566	2084	2236	92
2.9962-3.0659	0.3139	129	0.2255	1973	2102	84
3.0659-3.1425	0.3031	145	0.2181	2067	2212	92
3.1425-3.2275	0.2959	152	0.2082	2187	2339	93
3.2275-3.3224	0.2566	151	0.193	2091	2242	93
3.3224-3.4297	0.2565	150	0.1921	2130	2280	92
3.4297-3.5522	0.2442	147	0.1865	2131	2278	93
3.5522-3.6944	0.2076	143	0.1699	2056	2199	89
3.6944-3.8625	0.2061	143	0.158	2043	2186	89
3.8625-4.066	0.2035	146	0.1496	2114	2260	93
4.066-4.3206	0.1945	146	0.1364	2146	2292	94
4.3206-4.654	0.1749	148	0.146	2162	2310	94
4.654-5.1219	0.209	140	0.1476	1993	2133	87
5.1219-5.862	0.2337	153	0.1567	2220	2373	95
5.862-7.3816	0.1945	144	0.1787	2029	2173	89
7.3816-49.3829	0.2013	143	0.2243	2002	2145	87

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	6.8945	-2.5668	6.3753	1.4398	-3.5226	8.6415	0.534	0.3486	0.7416	1.0438	-0.2479	-0.1186	0.2134	-0.4662	0.0711	0.9224	0.2039	0.1196	0.5956	0.1549	0.3346	85.7448	8.0667	24.1422
2	4.8484	1.7782	1.0281	9.5608	5.7457	6.7003	0.895	-0.0937	0.3421	1.4885	-0.4043	-0.8872	0.9823	-0.0075	-0.6776	1.0169	0.109	0.0593	0.5664	-0.1188	0.6172	91.4053	16.4518	35.1539
3	6.2783	3.049	2.9111	4.0901	5.0048	6.3819	0.1525	-0.5318	-0.2667	0.2385	0.1007	-0.583	0.5204	-0.0603	-0.1561	0.7879	0.0492	0.2352	0.6691	-0.098	0.4575	80.4177	23.8992	38.4078
4	3.4474	-5.4734	0.6049	9.9123	0.9779	3.175	0.2686	0.2377	0.7679	0.1588	0.2419	-0.7795	0.1674	-0.621	-0.2832	0.6789	0.0702	0.1612	0.6921	-0.0392	0.4287	88.0374	20.0263	27.8386
5	8.2426	0.8846	5.4603	6.9541	3.0812	4.5251	0.2538	0.8829	-0.2639	1.2632	0.6994	-0.546	1.8791	1.8861	-1.0502	0.7066	0.2058	-0.037	0.6272	-0.0232	0.4082	93.4788	5.6204	19.9769
6	8.0867	0.8896	-1.1264	3.7056	0.4948	7.0367	-0.4713	-0.3833	0.3962	0.9703	0.8054	-0.1536	-0.0006	-0.4805	-0.3493	0.3444	0.1476	-0.0546	0.3028	-0.0567	0.2676	90.2185	12.0815	6.3078
7	2.0039	1.9892	0.6889	1.9979	-0.6623	0.0495	0.3532	0.7851	0.1195	-1.3754	-0.202	-1.9689	0.1674	0.5479	-0.0458	0.243	0.0515	0.0728	0.3879	-0.1609	0.8082	102.8795	10.0467	-0.1228
8	3.4191	0.8368	2.114	4.7271	2.92	2.5901	-0.1085	0.9391	-0.8064	-1.1062	0.2033	-0.7898	-0.1774	1.0849	-0.1292	0.4809	0.0382	0.0505	0.4261	-0.1323	0.5562	100.415	-5.4819	-8.3486
9	7.4312	7.4441	0.642	7.7238	1.5638	5.3833	-0.5157	0.0445	-1.8649	-1.0516	0.1786	-2.5437	1.0084	0.0444	0.4729	0.6668	-0.1069	0.3392	1.1462	-0.1287	0.8695	105.1947	0.5015	-15.6813
10	1.3561	-1.5259	-0.1122	2.1746	-1.6939	6.9084	-0.113	0.3015	0.1654	-0.3333	0.4936	-0.2877	0.2413	0.3419	-0.4656	0.2856	-0.0502	-0.0259	0.3265	-0.073	0.2984	93.1682	6.2871	-7.1883
11	4.0886	1.6956	-0.3354	1.2549	0.7661	1.5296	-0.2111	-0.6111	-0.3576	0.5263	0.057	-0.7623	0.0267	-0.2229	0.0166	0.3152	0.0863	-0.1783	0.498	-0.0921	0.4581	99.1134	5.4075	6.3311
12	9.597	3.4866	-0.8545	8.4699	-1.1958	2.9652	0.3302	0.1779	0.0576	1.271	0.3166	-0.0782	0.3778	0.1317	-0.5336	0.4963	-0.0036	-0.0677	0.3673	-0.042	0.2184	92.8445	17.2621	13.4009
13	8.3392	-2.0214	-5.0805	6.7316	-1.2667	4.0879	0.3534	-0.5206	-0.2459	0.0796	0.3686	0.9573	-0.3973	0.8789	-0.5871	0.3351	0.0554	0.0112	0.3985	0.0298	0.4802	81.1854	11.2823	6.0436
14	2.7398	-0.441	-2.6599	4.3967	2.4079	6.1787	-0.1647	0.013	-0.1285	-0.0993	0.0955	0.352	-0.0874	-0.501	0.0548	0.2289	0.0045	0.0214	0.325	0.0377	0.2517	77.055	-3.3843	-2.3505
15	4.026	3.0929	0.5568	3.7207	-3.1253	9.4763	-0.4101	-0.688	1.24	1.3009	0.3312	0.7531	-1.2307	-1.0196	-0.3207	0.5316	0.1132	0.02	0.5494	-0.1736	0.9671	69.594	5.6563	5.9748
16	9.3283	-5.6625	-1.24	8.232	-0.2065	4.0697	0.1364	-0.5617	0.0992	0.1724	0.0713	0.8106	-0.0506	0.128	-0.2349	0.2508	-0.1225	0.0201	0.3886	-0.0025	0.3682	81.3641	-4.6397	4.274
17	1.514	0.4216	2.4245	2.4827	0.053	4.1392	0.2451	0.2215	-0.2151	-0.0951	0.2437	-0.1974	0.0211	0.0061	-0.5681	0.183	0.0298	0.0876	0.3332	0.0411	0.2925	90.9799	-4.0473	-7.1983
18	3.1823	-4.0106	-0.4248	6.1596	1.6181	7.0423	-0.0737	0.5318	0.6995	-1.4941	0.7613	-0.997	-1.313	1.429	-0.1757	0.7674	-0.2099	0.2238	0.7579	-0.1028	0.5024	96.3011	6.4503	-22.3737
19	8.0891	4.5476	6.3308	3.0328	3.7609	5.0772	-0.3407	0.1025	0.7804	-0.8486	0.101	-0.7484	-1.4324	0.407	0.1473	0.6341	0.1187	0.0605	0.6355	0.0018	0.7263	115.0195	-8.4244	23.063
20	6.7446	0.0689	1.159	6.9523	-3.0517	2.7682	0.018	0.1452	0.4334	-0.4259	-0.401	-0.2111	0.7973	0.5146	0.5667	0.4544	0.0738	0.0453	0.5088	0.0763	0.7404	109.3789	0.1963	12.2883
21	5.1521	1.0958	-2.3451	5.3331	0.5693	4.5716	0.3518	-0.4105	-0.5018	-0.2639	-0.267	0.4926	0.4242	-0.2518	-0.1115	0.3154	0.0015	-0.0713	0.6232	-0.0024	0.5439	120.6082	7.0499	10.4462
22	0.7791	2.5454	-0.642	8.2993	-2.3089	2.3119	0.2139	-0.6857	0.1937	0.2347	-0.0254	1.2006	-0.0629	-0.0503	-0.043	0.3799	0.0166	-0.0378	0.5117	0.0651	0.7467	110.7172	3.1843	20.4859
23	7.4249	2.6155	3.8964	3.3562	0.1271	2.6949	0.6714	-0.2991	-0.3735	0.4984	-0.6813	0.1915	0.0758	0.1624	-0.0443	0.7353	-0.0382	-0.0756	0.4435	-0.0783	0.5128	107.3037	-10.6382	27.387
24	3.2676	-2.6527	-1.2437	6.6204	0.1606	4.7888	0.5318	0.3909	-0.1427	-0.6279	-0.1373	-0.1993	0.4216	0.2041	-0.0898	0.7755	-0.094	-0.1777	0.6583	0.0848	0.6036	110.9704	-4.3422	40.9515
25	5.2644	5.4456	-4.9911	9.3285	-6.9348	5.6679	0.8117	-1.1049	0.5982	1.6483	-0.7231	1.3641	-0.4834	0.3871	-0.1988	0.8073	0.0166	0.0506	0.5352	-0.0491	0.5361	98.6846	-6.3752	47.2147
26	9.8855	2.3367	-1.7148	7.8471	1.3961	4.9718	-0.4126	0.153	-0.412	1.4501	0.2732	0.1783	-1.5894	-1.0018	-0.1473	0.9585	0.0538	0.0057	0.7695	0.0724	0.5862	100.3638	-21.7046	55.6675
27	4.5643	2.7025	3.6546	2.9382	2.8336	3.505	0.9531	-0.1048	-1.4336	0.6933	0.0462	0.3481	0.8632	-0.0844	-1.0782	0.9632	0.0707	0.0022	1.143	0.0526	0.7321	96.462	-15.3025	62.8264
28	3.3318	-0.0306	-4.4974	1.6344	2.578	9.9999	0.6016	0.4564	0.1178	-0.8415	-0.0967	0.5409	0.1639	-0.6569	-0.7586	0.7043	0.1153	-0.1108	0.478	0.0882	0.4425	107.8164	-9.9375	54.6126
29	0.9015	-1.276	0.3908	2.201	-1.3145	1.7024	-0.1711	-0.2677	-0.3789	-0.2608	0.6156	0.3745	0.1206	0.1763	-0.4446	0.8349	0.0188	-0.1657	0.5994	0.0502	0.4893	102.8568	-7.5711	39.1373
30	8.6947	1.0803	2.3382	2.0424	-1.9747	7.6808	-0.3305	-1.9032	-0.0626	0.7952	0.0747	-1.5776	-0.4017	-0.2954	0.5502	1.1145	-0.0399	-0.1821	0.8719	0.0223	0.7111	116.305	-1.425	34.9066
31	0.5316	-0.3406	0.3297	2.5724	-1.3096	0.9297	-1.1757	0.5817	0.0724	0.8449	0.5704	-1.3781	-1.3863	0.0157	0.1465	0.9429	-0.0162	-0.245	0.6875	-0.051	0.6578	118.302	-12.2831	48.8514
32	9.5723	-4.1563	-4.0386	2.1235	0.1197	2.0092	-0.1347	0.7409	0.7982	0.1168	0.7513	-1.1349	0.3972	0.402	-0.2956	0.691	0.0595	0.0793	0.6688	0.0318	0.6117	125.4635	-21.7516	50.6247
33	9.6046	-4.2314	4.0228	5.5916	-0.0035	2.5211	-0.9009	-0.6997	1.2151	-2.525	-0.6837	-3.2861	-0.7416	1.5272	1.722	1.2111	-0.1638	0.261	1.0062	0.371	2.3959	133.7886	-12.1887	42.2756
34	5.7019	5.6873	-0.7769	5.7048	-1.0238	4.9769	-0.6411	-0.2062	0.0193	-0.9214	1.1103	-1.3475	0.4013	0.4278	-0.5008	0.6929	0.1039	0.0463	0.7351	0.0396	0.6929	122.8069	-17.1898	42.4669
35	4.4857	-1.3367	-2.2759	4.6814	0.945	7.9938	0.3687	0.6523	-0.1819	-0.2869	-0.0347	0.2912	1.1752	-0.3044	-0.4757	0.617	0.052	-0.1006	0.5835	-0.0021	0.3493	110.8811	-21.2519	52.9697
36	3.9384	4.0226	2.7264	9.7565	-3.5259	8.9588	0.1644	-0.6779	0.7277	1.1129	0.38	0.8787	-1.2517	-1.5633	-0.6309	0.8054	0.066	0.0908	0.7357	0.0697	0.6391	104.7755	-9.7878	69.8591
37	2.1044	0.0685	-3.7323	1.6468	-0.3804	9.0204	-1.2212	-0.0743	-1.3313	-0.4337	0.4877	0.0928	1.7441	-0.7549	0.5811	0.8428	-0.0089	0.1339	0.465	0.0341	0.4692	84.7251	-4.5468	26.186
38	6.4738	-2.1074	-1.1247	4.5136	3.7228	5.9888	0.6033	0.4401	-0.2069	-0.6193	-0.3293	-0.0974	0.0582	0.4183	-0.2465	0.5124	0.0211	-0.0177	0.4284	-0.0616	0.3389	95.834	-13.4455	21.3587
39	9.5393	-1.9339	-0.2941	7.7896	-0.533	6.6586	0.0994	-0.513	1.0196	0.5357	0.1811	-0.7233	-0.3722	0.1106	-0.1811	0.3165	-0.016	-0.037	0.2318	-0.0675	0.2618	88.5686	-20.62	12.1546
40	8.4297	2.6551	3.1193	2.6589	-1.2961	5.6727	-0.004	-0.3245	-0.481	0.9634	-0.1865	-0.25	0.2023	-0.2388	-0.1598	0.5691	0.0105	0.0889	0.5325	-0.1597	0.3478	87.4347	-18.0976	23.7324
41	9.665	-1.552	-0.3784	6.4528	1.8915	5.3066	0.6445	-0.4237	0.4613	0.3635	-0.3237	-0.0801	-0.0747	-0.1053	-0.6047	0.6265	0.0244	0.0354	0.4272	0.0183	0.2262	89.0118	-4.1196	33.8239
42	8.8994	5.8188	-5.4988	8.3379	-7.638	9.4131	0.4023	0.6588	0.7385	1.0291	0.3058	0.5884	-1.1486	0.1376	-1.0874	0.8439	-0.0884	0.258	0.7469	-0.0757	0.6438	77.2662	-8.213	42.9792
43	1.1927	1.7369	2.6853	4.1615	6.1816	9.2385	0.7637	-0.95	0.1362	2.2868	-0.3569	0.4338	0.2985	0.0963	-0.1233	1.1476	0.019	0.1779	0.7345	-0.0886	0.5957	85.3755	-6.4323	55.3601
44	6.5916	-2.2829	1.5602	3.752	-0.7933	2.2601	-0.0869	-0.8314	1.2534	0.862	0.2547	-0.6581	-0.1756	0.036	0.0504	0.8944	0.0308	0.2653	0.7593	-0.1295	0.5759	78.5425	8.3088	62.3781
45	5.4208	-5.7664	2.1091	2	-6.8805	6.3578	0.2892	-0.5717	1.7956	2.47	0.003	-1.0259	-2.8657	1.1269	-0.8623	1.646	-0.0235	0.3599	1.0183	-0.1032	0.7621	78.4763	3.0782	71.3168
46	1.5669	-0.7874	-1.4315	0.4354	0.752	1.6159	0.4578	-0.2187	0.325	-0.2034	0.1137	-0.2426	-0.4274	0.4954	0.5052	0.9443	0.1807	0.8591	0.5621	-0.1633	0.4959	72.4857	-3.1492	57.5244
47	8.7205	-4.4791	-0.0436	2.4411	0.5172	3.4019	0.6932	1.3919	0.4066	0.2442	-0.4824	-0.367	1.0404	0.2759	-0.029	1.0205	0.2193	0.289	0.7081	-0.0259	0.6066	83.9887	0.8075	48.8021
48	8.345	0.7582	5.5583	9.5763	1.6743	3.8361	0.9382	0.1645	0.0975	0.008	0.2802	0.1151	0.9258	0.5251	-1.4274	1.0351	-0.0179	0.2973	0.612	-0.0237	0.5568	84.3869	-12.3527	40.0014
49	2.0683	1.5216	-0.1527	5.7327	-0.5045	4.5169	0.9981	-0.9899	0.2771	1.6247	0.281	1.8085	-1.2255	-1.6358	-1.4554	1.9166	-0.3068	0.3067	1.4769	0.039	1.2905	69.5096	-7.3524	37.9935
50	5.9835	2.1214	4.1603	6.9133	0.3321	3.094	-0.9902	-0.0399	-0.1734	-0.495	0.4291	0.5149	0.5895	0.6042	-0.0666	0.9813	0.1281	0.2377	0.8058	0.1347	0.4258	63.2093	7.2075	48.0584
51	3.2053	1.4388	2.0772	5.0772	6.5828	8.597	0.2323	2.2379	-2.2745	-0.6932	-1.773	1.3331	1.4319	-1.743	1.5758	1.7882	-0.2726	0.2713	1.7398	-0.4345	1.4525	57.8752	3.7957	33.3906
52	7.178	-1.5029	4.5256	2.5819	2.7786	8.9688	-0.1606	0.8277	-2.0038	-0.9955	1.0007	1.4812	0.3598	1.1971	-0.9358	1.5967	-0.2385	0.2323	0.9456	-0.0272	1.3309	64.8352	1.0612	36.7258
53	3.0179	0.0436	-0.3658	2.1212	0.2923	0.2092	0.5372	0.2428	0.6375	-0.4366	-0.1742	-0.1796	-0.1285	0.2884	-0.0936	1.0075	0.0944	0.4347	0.6311	0.0659	0.5884	70.89	8.7372	52.3903
54	8.8682	0.6742	3.5064	9.8711	3.7988	2.6769	-0.0837	0.2491	-0.8144	-0.4966	0.5285	-0.1365	-0.0531	0.2128	-0.7754	0.6904	0.089	0.191	0.5897	0.0445	0.3804	66.3361	-2.3804	71.1294
55	4.8048	-4.9168	-5.0384	5.4233	5.1624	5.2854	-0.5581	-0.1162	-1.2747	0.9068	0.2575	0.2818	2.5561	0.1822	0.2493	0.9095	0.112	-0.0389	0.6591	-0.0586	0.7023	115.6706	-20.9964	20.8894
56	2.7879	0.115	-0.2304	1.2154	0.4876	4.396	0.5357	0.3315	0.1945	-0.3985	0.0205	0.526	0.0806	-0.2773	-0.434	0.7761	-0.0536	-0.0747	0.753	0.1268	0.6627	104.7589	-29.6477	26.238
57	6.8045	-2.2417	-2.6748	2.9342	-1.5204	6.1974	0.8108	0.0476	0.314	0.0279	0.0784	0.0936	-1.1602	0.2645	-0.9971	0.738	-0.1335	0.0009	0.4525	0.0038	0.5781	112.0664	-36.9078	35.2348
58	0.0848	-0.1063	0.1911	6.8269	-4.3202	3.819	0.1935	0.0067	-0.2305	-0.6838	0.3471	0.7693	0.5935	0.0348	-0.4426	0.6962	0.0222	-0.0037	0.612	0.1024	0.5989	110.779	-29.6589	19.9701
59	2.0261	-3.8753	-2.9784	7.4381	5.7013	4.3786	0.9093	1.0361	0.3508	0.3855	-0.3748	-1.3269	0.5893	-0.1897	-0.2349	0.5381	0.0594	-0.0533	0.4939	0.1082	0.6135	119.249	-19.1585	9.3895
60	4.6091	0.646	5.9625	3.245	0.666	7.6951	1.1575	0.5374	-0.0738	-0.3002	-0.4152	0.3153	1.4536	-0.0288	-0.4032	0.5326	0.0128	-0.0745	0.413	0.0253	0.6294	119.823	-27.1577	-3.01
61	5.2838	5.192	-4.8776	5.1106	-4.6882	7.3948	0.0394	1.9409	1.443	-2.0782	0.5241	2.3729	0.8075	-0.3561	-0.9408	0.5183	0.0314	-0.2142	0.5626	0.0329	0.8217	116.1208	-14.763	-11.8802
62	4.0023	4.3442	2.8409	6.3552	5.8295	7.5649	-0.7369	2.0732	0.7194	-3.8674	-0.231	0.7002	0.9656	-0.4721	1.0041	1.3023	0.0051	-0.0882	1.0316	0.0448	0.8408	124.3993	-6.2055	-19.9733
63	3.3989	0.6925	3.2486	9.1264	0.0722	3.4064	1.1484	0.3698	-0.3541	-1.092	-0.3778	0.7848	0.3044	-1.4458	-0.6856	0.4355	0.0889	-0.0338	0.6217	-0.0655	0.5725	126.0215	-19.4744	-18.3324
64	2.4282	-2.541	-2.0268	4.5855	1.0053	7.4921	0.0015	-0.0897	-0.1426	0.481	0.056	0.7249	-0.3549	-0.3486	-0.2571	0.3541	-0.0698	0.0511	0.4547	0.066	0.6179	120.4463	-16.2901	-3.0634
65	6.4578	-1.1911	5.9321	1.7578	1.598	1.993	-0.0468	0.2423	-0.0162	-0.6069	0.6555	0.6203	1.0293	0.1979	-0.5788	0.5496	-0.2834	0.0708	0.6715	0.1606	0.7512	114.0577	-28.9285	5.0459
66	2.0874	3.2129	-1.6514	7.3401	-1.4892	5.9784	0.1943	-0.9386	-0.9292	-0.3847	-1.2532	-2.5103	0.2024	1.2881	0.6722	0.7148	0.1996	-0.1188	0.9473	0.2158	1.2404	128.5703	-24.5043	9.8148
67	6.5911	3.0044	-1.5562	6.1878	-0.6752	6.5514	-0.5331	0.3198	-0.4535	0.7414	0.3274	-1.482	-0.3026	0.1034	0.2467	0.4196	-0.0029	-0.1332	0.6986	-0.0255	0.5396	138.5905	-9.1344	1.1789
68	5.2005	0.2723	-4.948	8.5215	-1.3118	4.8436	-0.0951	-1.0642	-1.8153	1.9375	-0.0146	0.1262	2.1377	1.4648	-0.4337	2.1798	-0.0782	-1.0355	1.3796	0.5806	2.0738	142.3844	-16.7527	14.959
69	6.0488	3.5046	-1.2215	2.9861	1.6146	5.8804	-0.0333	-0.1472	-1.3411	1.9032	1.2749	-1.2834	0.6458	-0.8735	-1.2901	0.9461	0.2324	-0.2184	0.7743	-0.0815	0.7837	133.709	-11.3388	8.804
70	3.4879	-4.3444	-4.203	6.2705	4.3802	8.8227	0.2103	-0.1682	0.649	0.0034	0.808	-0.4144	-0.0522	0.6707	-0.8203	0.2157	-0.0419	0.0127	0.4656	-0.0014	0.4592	130.0064	-8.0896	-6.8689
71	8.9311	-1.2998	0.6227	8.1741	-4.8477	2.8818	0.1252	1.711	-0.3058	-1.3119	0.1501	-0.2689	0.4546	0.5045	-0.2876	0.5868	0.0495	-0.0072	0.7759	-0.0258	0.5297	134.5317	-18.6624	-23.8185

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	(chain A and resid 1:4)	A	1 - 4
2	X-RAY DIFFRACTION	2	(chain A and resid 5:8)	A	5 - 8
3	X-RAY DIFFRACTION	3	(chain A and resid 9:12)	A	9 - 12
4	X-RAY DIFFRACTION	4	(chain A and resid 13:17)	A	13 - 17
5	X-RAY DIFFRACTION	5	(chain A and resid 18:21)	A	18 - 21
6	X-RAY DIFFRACTION	6	(chain A and resid 22:25)	A	22 - 25
7	X-RAY DIFFRACTION	7	(chain A and resid 26:29)	A	26 - 29
8	X-RAY DIFFRACTION	8	(chain A and resid 30:33)	A	30 - 33
9	X-RAY DIFFRACTION	9	(chain A and resid 34:37)	A	34 - 37
10	X-RAY DIFFRACTION	10	(chain A and resid 38:41)	A	38 - 41
11	X-RAY DIFFRACTION	11	(chain A and resid 42:46)	A	42 - 46
12	X-RAY DIFFRACTION	12	(chain A and resid 47:50)	A	47 - 50
13	X-RAY DIFFRACTION	13	(chain A and resid 51:54)	A	51 - 54
14	X-RAY DIFFRACTION	14	(chain A and resid 55:61)	A	55 - 61
15	X-RAY DIFFRACTION	15	(chain A and resid 62:65)	A	62 - 65
16	X-RAY DIFFRACTION	16	(chain A and resid 66:69)	A	66 - 69
17	X-RAY DIFFRACTION	17	(chain A and resid 70:73)	A	70 - 73
18	X-RAY DIFFRACTION	18	(chain A and resid 74:77)	A	74 - 77
19	X-RAY DIFFRACTION	19	(chain B and resid 1:4)	B	1 - 4
20	X-RAY DIFFRACTION	20	(chain B and resid 5:8)	B	5 - 8
21	X-RAY DIFFRACTION	21	(chain B and resid 9:13)	B	9 - 13
22	X-RAY DIFFRACTION	22	(chain B and resid 14:17)	B	14 - 17
23	X-RAY DIFFRACTION	23	(chain B and resid 18:21)	B	18 - 21
24	X-RAY DIFFRACTION	24	(chain B and resid 22:25)	B	22 - 25
25	X-RAY DIFFRACTION	25	(chain B and resid 26:29)	B	26 - 29
26	X-RAY DIFFRACTION	26	(chain B and resid 30:33)	B	30 - 33
27	X-RAY DIFFRACTION	27	(chain B and resid 34:37)	B	34 - 37
28	X-RAY DIFFRACTION	28	(chain B and resid 38:41)	B	38 - 41
29	X-RAY DIFFRACTION	29	(chain B and resid 42:48)	B	42 - 48
30	X-RAY DIFFRACTION	30	(chain B and resid 49:52)	B	49 - 52
31	X-RAY DIFFRACTION	31	(chain B and resid 53:56)	B	53 - 56
32	X-RAY DIFFRACTION	32	(chain B and resid 57:60)	B	57 - 60
33	X-RAY DIFFRACTION	33	(chain B and resid 61:64)	B	61 - 64
34	X-RAY DIFFRACTION	34	(chain B and resid 65:68)	B	65 - 68
35	X-RAY DIFFRACTION	35	(chain B and resid 69:73)	B	69 - 73
36	X-RAY DIFFRACTION	36	(chain B and resid 74:77)	B	74 - 77
37	X-RAY DIFFRACTION	37	(chain C and resid 1:4)	C	1 - 4
38	X-RAY DIFFRACTION	38	(chain C and resid 5:8)	C	5 - 8
39	X-RAY DIFFRACTION	39	(chain C and resid 9:12)	C	9 - 12
40	X-RAY DIFFRACTION	40	(chain C and resid 13:16)	C	13 - 16
41	X-RAY DIFFRACTION	41	(chain C and resid 17:21)	C	17 - 21
42	X-RAY DIFFRACTION	42	(chain C and resid 22:25)	C	22 - 25
43	X-RAY DIFFRACTION	43	(chain C and resid 26:29)	C	26 - 29
44	X-RAY DIFFRACTION	44	(chain C and resid 30:33)	C	30 - 33
45	X-RAY DIFFRACTION	45	(chain C and resid 34:37)	C	34 - 37
46	X-RAY DIFFRACTION	46	(chain C and resid 38:41)	C	38 - 41
47	X-RAY DIFFRACTION	47	(chain C and resid 42:45)	C	42 - 45
48	X-RAY DIFFRACTION	48	(chain C and resid 46:50)	C	46 - 50
49	X-RAY DIFFRACTION	49	(chain C and resid 51:54)	C	51 - 54
50	X-RAY DIFFRACTION	50	(chain C and resid 55:59)	C	55 - 59
51	X-RAY DIFFRACTION	51	(chain C and resid 60:63)	C	60 - 63
52	X-RAY DIFFRACTION	52	(chain C and resid 64:67)	C	64 - 67
53	X-RAY DIFFRACTION	53	(chain C and resid 68:73)	C	68 - 73
54	X-RAY DIFFRACTION	54	(chain C and resid 74:77)	C	74 - 77
55	X-RAY DIFFRACTION	55	(chain D and resid 1:4)	D	1 - 4
56	X-RAY DIFFRACTION	56	(chain D and resid 5:8)	D	5 - 8
57	X-RAY DIFFRACTION	57	(chain D and resid 9:12)	D	9 - 12
58	X-RAY DIFFRACTION	58	(chain D and resid 13:19)	D	13 - 19
59	X-RAY DIFFRACTION	59	(chain D and resid 20:23)	D	20 - 23
60	X-RAY DIFFRACTION	60	(chain D and resid 24:27)	D	24 - 27
61	X-RAY DIFFRACTION	61	(chain D and resid 28:31)	D	28 - 31
62	X-RAY DIFFRACTION	62	(chain D and resid 32:35)	D	32 - 35
63	X-RAY DIFFRACTION	63	(chain D and resid 36:39)	D	36 - 39
64	X-RAY DIFFRACTION	64	(chain D and resid 40:45)	D	40 - 45
65	X-RAY DIFFRACTION	65	(chain D and resid 46:49)	D	46 - 49
66	X-RAY DIFFRACTION	66	(chain D and resid 50:54)	D	50 - 54
67	X-RAY DIFFRACTION	67	(chain D and resid 55:60)	D	55 - 60
68	X-RAY DIFFRACTION	68	(chain D and resid 61:64)	D	61 - 64
69	X-RAY DIFFRACTION	69	(chain D and resid 65:68)	D	65 - 68
70	X-RAY DIFFRACTION	70	(chain D and resid 69:73)	D	69 - 73
71	X-RAY DIFFRACTION	71	(chain D and resid 74:77)	D	74 - 77

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