PDB-9c2k: The crystal structure of HIV-1 Rev Response Element Stem-Loop II ...

ID or keywords:

Entry

Database: PDB / ID: 9c2k

Title

The crystal structure of HIV-1 Rev Response Element Stem-Loop II in complex with a Fab

Components

BL3-6 Fab heavy chain
BL3-6 Fab light chain
Rev Response Element

Keywords

RNA / HIV-1 / Replication / Fab / Chaperone / Rev response element

Function / homology

PHOSPHATE ION / : / RNA / RNA (> 10)

Function and homology information

Biological species

Homo sapiens (human)

Human immunodeficiency virus 1

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.42 Å

Authors

Ojha, M. / Koirala, D.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal structure of HIV-1 RRE SL2 in complex with Fab BL3-6
Authors: Ojha, M. / Koirala, D.

History

Deposition	May 31, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 28, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9c2k.cif.gz	625.2 KB	Display	PDBx/mmCIF format
PDB format	pdb9c2k.ent.gz	427.5 KB	Display	PDB format
PDBx/mmJSON format	9c2k.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9c2k_validation.pdf.gz	498.9 KB	Display	wwPDB validaton report
Full document	9c2k_full_validation.pdf.gz	515.2 KB	Display
Data in XML	9c2k_validation.xml.gz	49.7 KB	Display
Data in CIF	9c2k_validation.cif.gz	67 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c2/9c2k ftp://data.pdbj.org/pub/pdb/validation_reports/c2/9c2k	HTTPS FTP

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Related structure data

Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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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) #181 - Jan 2015 Cascade and CRISPR similarity (1) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #253 - Jan 2021 Expressome similarity (1) #260 - Aug 2021 Ribonuclease P similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #15 - Mar 2001 Transfer RNA similarity (1) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1) #10 - Oct 2000 Ribosome similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #105 - Sep 2008 Ribonuclease A similarity (1) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance 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) #104 - Aug 2008 Selenocysteine Synthase similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #161 - May 2013 Ricin similarity (1) #227 - Nov 2018 Telomerase similarity (1) #230 - Feb 2019 Initiation Factor eIF4E similarity (1) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #163 - Jul 2013 HIV Capsid similarity (1) #32 - Aug 2002 Chaperones similarity (1) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies 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)
#181 - Jan 2015
Cascade and CRISPR
similarity (1)
#229 - Jan 2019
Fluorescent RNA Aptamers
similarity (1)
#253 - Jan 2021
Expressome
similarity (1)
#260 - Aug 2021
Ribonuclease P
similarity (1)
#146 - Feb 2012
Aminoglycoside Antibiotics
similarity (1)
#15 - Mar 2001
Transfer RNA
similarity (1)
#249 - Sep 2020
SARS-CoV-2 RNA-dependent RNA Polymerase
similarity (1)
#10 - Oct 2000
Ribosome
similarity (1)
#210 - Jun 2017
Adenine Riboswitch in Action
similarity (1)
#87 - Mar 2007
Zinc Fingers
similarity (1)
#105 - Sep 2008
Ribonuclease A
similarity (1)
#226 - Oct 2018
Aminoglycoside Antibiotics and Resistance
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)
#104 - Aug 2008
Selenocysteine Synthase
similarity (1)
#106 - Oct 2008
Poly(A) Polymerase
similarity (1)
#143 - Nov 2011
Toll-like Receptors
similarity (1)
#161 - May 2013
Ricin
similarity (1)
#227 - Nov 2018
Telomerase
similarity (1)
#230 - Feb 2019
Initiation Factor eIF4E
similarity (1)
#266 - Feb 2022
Oligosaccharyltransferase
similarity (1)
#81 - Sep 2006
Elongation Factors
similarity (1)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)
#163 - Jul 2013
HIV Capsid
similarity (1)
#32 - Aug 2002
Chaperones
similarity (1)
#21 - Sep 2001
Antibodies
similarity (1)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

H: BL3-6 Fab heavy chain

L: BL3-6 Fab light chain

A: BL3-6 Fab heavy chain

B: BL3-6 Fab light chain

R: Rev Response Element

C: Rev Response Element

hetero molecules

145 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

H: BL3-6 Fab heavy chain

L: BL3-6 Fab light chain

R: Rev Response Element

hetero molecules

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

2

A: BL3-6 Fab heavy chain

B: BL3-6 Fab light chain

C: Rev Response Element

hetero molecules

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

Unit cell

Length a, b, c (Å)	72.359, 76.238, 82.599
Angle α, β, γ (deg.)	116.560, 94.910, 102.750
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	chain "A"
d_2	ens_1	chain "H"
d_1	ens_2	chain "B"
d_2	ens_2	chain "L"
d_1	ens_3	chain "C"
d_2	ens_3	chain "R"

NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	ens_1	SER	SER	CYS	CYS	A	C	3 - 228	3 - 228
d_2	ens_1	SER	SER	CYS	CYS	H	A	3 - 228	3 - 228
d_1	ens_2	SER	SER	CYS	CYS	B	D	1 - 215	1 - 215
d_2	ens_2	SER	SER	CYS	CYS	L	B	1 - 215	1 - 215
d_1	ens_3	G	G	C	C	C	F	1 - 3	1 - 3
d_2	ens_3	G	G	C	C	R	E	1 - 3	1 - 3

NCS ensembles :

ID
ens_1
ens_2
ens_3

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.395785168245, 0.7840671779, 0.478113753344), (0.784185136448, 0.0176079979642, 0.620277059209), (0.477920257335, 0.620426159142, -0.621822811323)	-0.0141491849805, -1.91187533027, 94.4596297598
2	given	(-0.405703878239, 0.781747662319, 0.473576768476), (0.774792509001, 0.0192811255519, 0.631921519014), (0.484872077127, 0.623296743659, -0.613514660108)	-0.647591172271, -2.51502173931, 94.7796655972
3	given	(-0.436026701639, 0.761933669435, 0.478892262246), (0.695566317441, -0.0523230994705, 0.716554109125), (0.571023829188, 0.645538052048, -0.507161128102)	-5.11000088762, -15.5202366524, 93.7382091523

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RNA chain , 1 types, 2 molecules RC

#3: RNA chain	Rev Response Element Mass: 23261.906 Da / Num. of mol.: 2 / Fragment: Stem-Loop II / Source method: obtained synthetically / Source: (synth.) Human immunodeficiency virus 1 / References: GenBank: 902798

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Antibody , 2 types, 4 molecules HALB

#1: Antibody	BL3-6 Fab heavy chain Mass: 24766.615 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)
#2: Antibody	BL3-6 Fab light chain Mass: 23394.891 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)

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Non-polymers , 4 types, 431 molecules

#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: PO₄
#6: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 409 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.72 Å³/Da / Density % sol: 54.78 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.2 M Sodium acetate trihydrate pH 7.0, 20% PEG 3350 PH range: 6.5-7.5

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Data collection

Diffraction	Mean temperature: 100 K / Ambient temp details: Liquid Nitrogen / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-2 / Wavelength: 0.97934 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 24, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97934 Å / Relative weight: 1
Reflection	Resolution: 2.42→45.76 Å / Num. obs: 102736 / % possible obs: 98 % / Redundancy: 1.8 % / B_iso Wilson estimate: 46.12 Å² / CC_1/2: 0.978 / R_merge(I) obs: 0.084 / R_pim(I) all: 0.083 / R_rim(I) all: 0.118 / Net I/σ(I): 9.4
Reflection shell	Resolution: 2.42→2.45 Å / Redundancy: 1.8 % / R_merge(I) obs: 0.392 / Mean I/σ(I) obs: 1 / Num. unique obs: 2744 / CC_1/2: 0.753 / R_rim(I) all: 0.554 / % possible all: 94.4

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
Aimless		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.42→45.33 Å / SU ML: 0.3984 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 28.3926
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2653	3409	3.55 %
R_work	0.2055	92550	-
obs	0.2075	95959	83.25 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 79.72 Å²

Refinement step

Cycle: LAST / Resolution: 2.42→45.33 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6654	3086	122	424	10286

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0095	10360
X-RAY DIFFRACTION	f_angle_d	1.1802	14740
X-RAY DIFFRACTION	f_chiral_restr	0.0552	1758
X-RAY DIFFRACTION	f_plane_restr	0.0084	1326
X-RAY DIFFRACTION	f_dihedral_angle_d	16.3434	4188

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	C	A	X-RAY DIFFRACTION	Torsion NCS	0.790166378577
ens_2	d_2	D	B	X-RAY DIFFRACTION	Torsion NCS	0.605713344047
ens_3	d_2	F	C	X-RAY DIFFRACTION	Torsion NCS	4.97638191697

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 (%)
2.42-2.45	0.3406	138	0.316	3654	X-RAY DIFFRACTION	78.9
2.45-2.49	0.3758	142	0.2973	3819	X-RAY DIFFRACTION	83.11
2.49-2.53	0.3657	140	0.2894	3813	X-RAY DIFFRACTION	82.77
2.53-2.57	0.3258	144	0.2866	3842	X-RAY DIFFRACTION	82.02
2.57-2.61	0.2911	131	0.2765	3822	X-RAY DIFFRACTION	81.84
2.61-2.66	0.3869	136	0.2926	3729	X-RAY DIFFRACTION	81.23
2.66-2.71	0.3766	136	0.2765	3761	X-RAY DIFFRACTION	80.92
2.71-2.77	0.3348	137	0.2791	3626	X-RAY DIFFRACTION	78.59
2.77-2.83	0.3639	132	0.255	3507	X-RAY DIFFRACTION	76.03
2.83-2.89	0.3006	146	0.2517	3826	X-RAY DIFFRACTION	82.3
2.89-2.96	0.2652	142	0.2539	3648	X-RAY DIFFRACTION	79.29
2.96-3.05	0.3002	143	0.2406	3910	X-RAY DIFFRACTION	84.05
3.05-3.13	0.2969	149	0.254	4029	X-RAY DIFFRACTION	86.54
3.13-3.24	0.3001	146	0.2253	3982	X-RAY DIFFRACTION	86.58
3.24-3.35	0.2502	145	0.2044	3997	X-RAY DIFFRACTION	85.93
3.35-3.49	0.2988	147	0.1972	3977	X-RAY DIFFRACTION	85.17
3.49-3.64	0.2745	143	0.1897	3921	X-RAY DIFFRACTION	85.34
3.64-3.84	0.2738	137	0.1922	3849	X-RAY DIFFRACTION	83.01
3.84-4.08	0.194	133	0.1849	3642	X-RAY DIFFRACTION	78.84
4.08-4.39	0.2535	139	0.167	3851	X-RAY DIFFRACTION	82.71
4.39-4.83	0.194	149	0.1542	4104	X-RAY DIFFRACTION	88.2
4.83-5.53	0.257	149	0.1657	4193	X-RAY DIFFRACTION	90.5
5.53-6.96	0.2447	155	0.1951	4040	X-RAY DIFFRACTION	87.84
6.96-45.33	0.2035	150	0.1745	4008	X-RAY DIFFRACTION	86.44

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	7.7634009358	-1.67684496305	-2.34288868407	3.85292100799	-3.27992080889	5.34791361603	-0.191347474713	0.382500319248	-0.212848138139	0.383441258786	0.42720390616	-1.23721063602	1.06653266124	1.5952977102	-0.132531787197	0.374044087075	0.0249497209969	-0.0393030329591	0.370954560028	0.193963264514	0.462584408302	7.18773226608	-15.538953244	29.1104611677
2	4.02424507884	0.362315162786	0.435669394626	2.9163923645	-0.462902864814	4.23879138232	0.156891574591	0.0482262778144	0.361766471241	0.0560107110591	-0.202052203289	-0.221363211939	-0.353029882175	0.207613685168	0.0539933259076	0.274007995118	0.0175619753195	-0.0196363553272	0.289739669074	0.0924741389477	0.369903671865	-0.467629192667	-10.8431354419	23.4290907317
3	4.98166910773	0.69300931848	4.64900908113	6.19636104003	4.78361908129	8.57033554219	-0.318272303972	0.00371231300923	0.342659948869	0.731514888232	-0.253609434764	0.181354965217	-0.291944140737	-0.0428318328208	0.48477993378	0.394169271244	0.0015355994638	-0.033996579038	0.393839736096	0.118390346888	0.362463105456	-0.666081529736	-13.3425860468	32.2871761789
4	9.16409756781	-3.79207712331	4.89933739221	8.09571553646	-2.37446717228	9.16437643529	0.635214611372	0.720512787268	-0.457913096835	-1.39074432706	0.093124949454	-0.108928346988	0.338035494184	0.121564336519	-0.713296199812	0.471401572891	0.056082747929	0.0625822506586	0.472757617401	0.108001720348	0.385991397261	-6.55091381083	-20.9474252355	13.4802710907
5	1.74458716981	-1.06936325293	0.881568391095	1.35650963111	-0.671820544958	3.06721229976	-0.146477315104	-0.180323439793	-0.0849969500434	0.199597635175	0.119434065665	0.0546494414909	0.0142659073698	0.059924936209	0.00749569555907	0.442885044677	0.00466073194122	-0.00460795450778	0.358292651162	0.0765947881002	0.286761808472	6.55891355988	-30.2166136551	51.5024926491
6	2.10584355653	-1.10894211964	0.24854191959	7.03618802001	-1.99622603278	2.88825774501	-0.318579741689	-0.420367866643	-0.130601484912	0.0159628824896	0.264615522934	-0.55585450472	0.415560542339	0.56951045623	0.145367719817	0.451955285393	0.100905988458	-0.0287736305914	0.570353624804	0.0918998528304	0.283605797943	11.9755475517	-37.1839137916	56.3538508976
7	9.32585595642	-6.2186860851	-2.24051257654	4.30754664314	1.7708722505	2.6677362469	0.264310451347	-0.097632075069	0.185171903333	0.315401958551	-0.314032487674	-0.17747756217	0.292731240624	-0.285965573399	0.0668997271711	0.377068159389	-0.112406121217	-0.0839873276969	0.644447876197	0.0831095584618	0.262392593532	-18.8441931585	-29.8571446457	30.1785158237
8	2.61023545759	0.694911617365	0.51919715102	5.06455261923	-0.26212965425	4.69956965925	0.157286471379	0.289293181293	-0.0863592017934	-0.312593472913	-0.00979121699461	0.194358907722	0.480573384721	-0.0571594868733	-0.162874779276	0.26693934351	-0.0125523014185	-0.0321531580413	0.364068403201	0.0725137066428	0.309460704093	-13.378768079	-27.9468771514	22.9586134134
9	0.0859250510655	0.0828109110738	0.304577519922	0.0804039311527	0.302397734343	1.12026521688	0.195493857922	-0.174643054221	0.229966143196	-0.578897978869	-0.0248527564244	0.582893658412	1.60660367487	-0.221567531526	-0.293360558026	0.831524399412	-0.13619720454	-0.12985094299	0.321442198826	0.100513763871	0.511981262808	-11.6711539071	-43.2072131515	41.3092438595
10	4.17346731337	0.297785311062	-0.600205846058	5.23475844984	1.68318750162	4.1602240969	0.0225865655898	-1.33476842008	-0.071200519362	0.558951001887	0.081556557331	-0.840841678016	0.11747180271	1.18708122087	-0.0165346688529	0.649893460069	-0.0550621019211	0.00971269972301	0.909465301126	0.189925171059	0.351237837558	3.36831080621	-32.7764531728	64.8768499987
11	1.77680237437	0.4252143573	0.213062116937	4.02259030123	3.48718471358	6.67584478295	0.0229584007346	0.203630292087	0.208368523049	-0.0881642257884	-0.164516265028	0.622561532372	-0.870548157045	-0.955679706706	0.116982566607	0.541409309446	0.0604000709344	0.019522559704	0.525177763101	0.199245322758	0.470342133876	-8.86909412239	-32.6301489671	57.1330542276
12	1.34993515748	0.953839231976	1.27378804329	4.48683549271	4.52682774718	8.70295722152	-0.0332242510373	0.0607809613067	0.112890957997	-0.319670296985	0.248089228119	0.0344221636197	-0.765943915985	0.39708861614	-0.248086037702	0.527238214209	-0.0134049342488	0.0873928502552	0.50341622899	0.190132182633	0.399697994067	-3.24206048054	-33.1344165808	55.2828450979
13	4.93616880841	2.71301982852	2.98271833291	6.1522084858	4.54402917278	3.96441839397	0.244222879216	-0.861871285508	-0.195979639875	1.10009194465	-0.172426852536	0.355577304556	1.00465150031	-1.25561103623	-0.273071682275	0.773499798731	-0.0360136407594	0.194753947982	0.586928366839	0.170569566034	0.488290629443	-9.78600338333	-37.8852585705	65.0231981553
14	6.67748354377	7.59614931935	-0.805055699026	9.32020705164	-0.593963223122	3.86079694269	0.382810076314	-0.546156515357	1.074317813	0.122954299935	-0.177077384257	0.697663401877	-0.220437643603	-0.405295228498	-0.238221140706	0.451076539244	0.167188728362	0.00303331868653	0.329210041558	0.0456382534317	0.314742462855	-44.3408843092	-35.0182103537	35.6481744039
15	3.45963785245	0.0751790466024	-0.603508070129	1.03515585776	-0.547321892482	1.30258146654	-0.168884821148	-0.523041158861	-0.325331835297	0.50297519506	0.196420762014	-0.079698209024	0.161017140179	0.161814059119	0.100636463134	0.563298229902	0.108835014669	-0.0386659883819	0.594869859667	0.0402613670741	0.282966534061	-47.7852087243	-43.9806680498	43.1388277207
16	3.6918360046	0.211385143913	0.28692441095	3.16901455331	-0.0677603693419	1.65519318121	-0.135758405268	-0.181494473462	-0.128366858621	-0.0938376462927	0.0667506537828	-0.294383937824	0.203474483652	0.200403911931	0.11458864347	0.456563270041	0.102736436928	0.0185463007141	0.373256985413	0.0709845836771	0.304955929732	-39.4628764494	-47.1641309861	34.079764766
17	3.07744795744	0.371727160419	-0.403510274656	2.03467527345	-0.682556718176	1.96471559434	0.137693849956	-1.18916137925	-0.0523718927257	0.299629872029	-0.00551108144436	-0.493840590509	-0.515594756106	0.938187824583	0.282224919133	0.443438091953	0.146028248086	-0.00409469958488	0.653640695487	0.136009665312	0.336155179633	-37.3051647858	-41.9946184002	40.6039720527
18	3.46988283704	0.801751344838	0.477420663359	2.97960979305	-0.56188593038	1.21584751517	-0.00918020729705	0.0215189012332	0.254775673815	-0.228531152065	-0.285228799274	-0.134241285836	0.14923407366	0.533925904175	0.183807047237	0.52413197521	0.0802614007947	0.00060182866014	0.54089462057	0.0830626760949	0.347512754927	-38.1601930746	-39.5076436233	31.2024035793
19	5.51905080996	-1.96287409623	1.45188629765	6.35164650625	0.590362704982	5.6120131211	0.422353196006	-0.531094060224	-0.440883595762	0.226254953671	0.213891695767	0.448408044144	0.451021952614	-1.22180830653	-0.551122050653	0.71793135852	0.0703541313834	-0.050785621817	0.619717257735	0.0810109436499	0.293704437716	-51.1868097298	-55.6473456375	35.5057242994
20	1.96157944754	0.32273539692	0.491849224112	3.92674353791	-2.31783909997	3.80306248767	0.0732992698629	0.0621675075339	0.149526601643	0.425392577798	-0.466184242228	-0.520247089445	-0.0575542721108	0.689657812108	0.308700768065	0.371181972687	0.11471867529	0.0179318695309	0.495028851088	0.0144949177505	0.343200024406	-40.6376796629	-23.3559329911	21.6354211803
21	2.14465852412	0.702909636929	-0.697645994891	3.63023954735	-1.86706596461	2.90235950362	0.237327309645	0.976484779936	0.308365901713	-0.972460987039	-0.135939106103	-0.10671558261	0.262931744372	0.886330937689	0.0548121717956	0.597633277583	0.25078599931	0.0817431436628	0.604325746929	0.168519687422	0.395593566178	-46.9064385963	-19.4075719219	0.982675835259
22	0.873856699992	0.237216519923	-0.262198537325	2.36998540453	0.336045190235	0.33038251695	0.139255919859	0.439710836271	0.139789595639	-0.111256689073	-0.217032876888	-0.019299297543	0.240584552139	0.401580329907	0.0711384303358	0.419056935094	0.107477151232	-0.011177306739	0.586958749084	0.14586776317	0.317581695917	-48.6224188415	-22.2328027701	10.6464936229
23	4.31527719218	-1.3194229932	4.03847344537	4.05805439162	0.261092339975	4.25869621876	-0.119300387425	-0.192326077039	0.696706939439	-0.270596298289	0.223294834777	0.120084926268	-1.05025295181	-0.405915217515	-0.224842421388	0.407600305249	0.0382475086696	0.0342509777122	0.540648379723	0.228218602417	0.458930614471	-50.7016916978	-12.1686867861	9.0082573297
24	4.9229049825	-0.890881235812	3.2947383571	5.81306819938	-1.75136581059	7.11312801421	0.0647578226907	0.656642339423	-0.187426875406	-0.917529733181	-0.604603918815	-0.375236611259	0.882702823871	0.740322366195	0.490225473678	1.01207383018	0.0897760637736	0.128001623948	0.408166310012	0.0199282921866	0.3591285332	-45.1977325229	-55.2585298465	13.8686394211
25	3.54308933231	0.656625231463	0.780402440281	2.79762452374	-0.89722640515	4.24599079932	0.139353990416	-0.0120739252532	-0.368579257648	-0.27911237806	-0.0952359979991	0.165738140214	0.547311298099	-0.31785212142	-0.0897810253813	0.723166873458	0.0381175608292	-0.00738669956595	0.342368223384	0.00172571663872	0.340806698947	-51.2192330653	-55.3896033053	21.2930683115
26	0.794927086079	0.557428143866	-0.796790161992	2.23443791031	-1.5948414534	2.54580775631	0.167246061678	0.302403335826	0.200494527586	-0.262716971634	-0.236325112872	0.00597372026409	0.243707838924	0.265932895546	-0.045256182219	0.56275328651	0.0895578006805	0.0216737055402	0.487717715761	0.0303022647888	0.301271398642	-43.2362303348	-33.5979848269	7.29715981126
27	5.6823919736	3.41562405745	-0.156957824721	4.60532419772	-0.354791363586	3.08210976306	-0.0979669675477	0.383750276902	-0.214747796035	-0.487245429677	0.0497203773139	-0.391273436674	0.303831690696	0.380335386351	0.0358304032704	0.625306844086	0.239903258711	0.0511612689496	0.611084614049	0.105164660521	0.328919398226	-38.7062378499	-28.48563227	-1.82050093816
28	6.8776255847	3.11638629883	-1.44193759026	2.27655543538	-3.10007348765	7.02051024164	-0.729175008713	0.339532901995	1.32209861069	1.01014376477	1.78993240269	1.49126343079	-0.856959337586	-0.762144271172	-0.627612500623	1.40826289121	0.381612584028	0.200561410639	0.83749665702	0.134406211682	1.17886579994	-38.4426411698	10.4589909596	8.01050254515
29	0.583511740426	0.822354777325	-0.843336229284	1.82417781323	-1.62758640077	1.51878093295	-0.768054335514	0.838775357571	-1.03407762043	-0.326946630013	-0.508794856076	-0.597628530051	0.150418100352	2.03149694474	0.512607570771	1.61240123893	0.0666958381087	-0.166056403111	1.97294015491	-0.39636157874	2.34215116471	-19.8944395714	20.6600976753	12.6945986715
30	4.60136736369	-5.06055608449	-3.23919255849	5.52677215281	3.64139378571	5.64691775632	0.450754396515	-0.0634164139249	1.77514957477	-1.65871303404	-0.417996034208	-0.907773006926	-1.07742459003	0.283937564865	-0.351114927277	1.53754284291	0.249804103243	-0.390692986581	0.802907160915	0.00347141882829	1.92213735013	-30.2114766482	14.3634512655	-1.16105246633
31	0.852463876994	0.611220450636	-0.931345141499	0.426948679046	-0.822966028474	1.27949251695	0.4788802227	0.702209202384	0.40105975125	0.0467278583381	-0.16157615216	0.479972183028	-0.539667213917	-0.416075778786	-0.244713777964	0.665007099515	0.145459359492	-0.0465906141445	0.720631826085	0.207354669238	0.723884581493	-25.7621976021	-2.55622720675	7.16552364249
32	4.30530201621	2.95754393762	-0.731196910873	4.90227028778	2.99972299871	4.73380547962	0.647842071531	-1.98930797631	0.805363162079	0.904753627755	0.0327106421527	-1.57104578265	-0.317834782944	1.86978735106	-0.648161429636	1.77809847921	0.147687108944	-0.535996280811	2.18352690321	-0.184484712331	2.32737808506	-13.6115180171	-72.1628304533	54.3256920888
33	2.44817279046	0.705368944756	-0.581692479147	3.95530459423	-0.188930691633	2.34970189276	0.103411310606	-0.170820852763	-1.12880055841	0.254652796234	-0.021903996432	-0.970701404739	1.15008091678	1.12775214725	-0.209900008232	1.25175938352	0.451985251204	-0.18492114756	0.916631431967	0.144956546541	1.06029472694	-29.5375375619	-76.9435179206	47.4988331131

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'H' and (resid 3 through 20 )	H	A	3 - 20	1 - 18
2	2	chain 'H' and (resid 21 through 86 )	H	A	21 - 86	19 - 84
3	3	chain 'H' and (resid 87 through 102 )	H	A	87 - 102	85 - 100
4	4	chain 'H' and (resid 103 through 115 )	H	A	103 - 115	101 - 113
5	5	chain 'H' and (resid 116 through 187 )	H	A	116 - 187	114 - 185
6	6	chain 'H' and (resid 188 through 228 )	H	A	188 - 228	186 - 226
7	7	chain 'L' and (resid 1 through 26 )	L	B	1 - 26	1 - 26
8	8	chain 'L' and (resid 27 through 103 )	L	B	27 - 103	27 - 103
9	9	chain 'L' and (resid 104 through 114 )	L	B	104 - 114	104 - 114
10	10	chain 'L' and (resid 115 through 129 )	L	B	115 - 129	115 - 129
11	11	chain 'L' and (resid 130 through 164 )	L	B	130 - 164	130 - 164
12	12	chain 'L' and (resid 165 through 189 )	L	B	165 - 189	165 - 189
13	13	chain 'L' and (resid 190 through 215 )	L	B	190 - 215	190 - 215
14	14	chain 'A' and (resid 3 through 20 )	A	C	3 - 20	1 - 18
15	15	chain 'A' and (resid 21 through 36 )	A	C	21 - 36	19 - 34
16	16	chain 'A' and (resid 37 through 63 )	A	C	37 - 63	35 - 61
17	17	chain 'A' and (resid 64 through 86 )	A	C	64 - 86	62 - 84
18	18	chain 'A' and (resid 87 through 102 )	A	C	87 - 102	85 - 100
19	19	chain 'A' and (resid 103 through 115 )	A	C	103 - 115	101 - 113
20	20	chain 'A' and (resid 116 through 136 )	A	C	116 - 136	114 - 134
21	21	chain 'A' and (resid 137 through 157 )	A	C	137 - 157	135 - 155
22	22	chain 'A' and (resid 158 through 200 )	A	C	158 - 200	156 - 198
23	23	chain 'A' and (resid 201 through 228 )	A	C	201 - 228	199 - 226
24	24	chain 'B' and (resid 1 through 26 )	B	D	1 - 26	1 - 26
25	25	chain 'B' and (resid 27 through 91 )	B	D	27 - 91	27 - 91
26	26	chain 'B' and (resid 92 through 140 )	B	D	92 - 140	92 - 140
27	27	chain 'B' and (resid 141 through 215 )	B	D	141 - 215	141 - 215
28	28	chain 'R' and (resid 1 through 15 )	R	E	1 - 15
29	29	chain 'R' and (resid 16 through 30 )	R	E	16 - 30
30	30	chain 'R' and (resid 31 through 45 )	R	E	31 - 45
31	31	chain 'R' and (resid 46 through 72 )	R	E	46 - 72
32	32	chain 'C' and (resid 1 through 30 )	C	F	1 - 30
33	33	chain 'C' and (resid 31 through 72 )	C	F	31 - 72

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