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- PDB-9e7e: Crystal structure of HIV-1 RRE SLII A31CG39C mutant in complex wi... -

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Open data

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Basic information

Entry

Database: PDB / ID: 9e7e

Title

Crystal structure of HIV-1 RRE SLII A31CG39C mutant in complex with Fab BL3-6

Components

BL3-6 Fab heavy chain
BL3-6 Fab light chain
Rev Response Element SLII A31C/G39C

Keywords

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

Function / homology

: / RNA / RNA (> 10)

Function and homology information

Biological species

Homo sapiens (human)

Human immunodeficiency virus 1

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.75 Å

Authors

Ojha, M. / Koirala, D.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal structure of HIV-1 RRE SLII A31CG39C mutant in complex with Fab BL3-6
Authors: Ojha, M. / Koirala, D.

History

Deposition	Nov 1, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 28, 2025	Provider: repository / Type: Initial release

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	9e7e.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb9e7e.ent.gz	844.8 KB	Display	PDB format
PDBx/mmJSON format	9e7e.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/e7/9e7e ftp://data.pdbj.org/pub/pdb/validation_reports/e7/9e7e	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)

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Assembly

Deposited unit

H: BL3-6 Fab heavy chain

L: BL3-6 Fab light chain

R: Rev Response Element SLII A31C/G39C

A: BL3-6 Fab heavy chain

B: BL3-6 Fab light chain

C: Rev Response Element SLII A31C/G39C

F: Rev Response Element SLII A31C/G39C

D: BL3-6 Fab heavy chain

E: BL3-6 Fab light chain

O: Rev Response Element SLII A31C/G39C

G: BL3-6 Fab heavy chain

I: BL3-6 Fab light chain

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

H: BL3-6 Fab heavy chain

L: BL3-6 Fab light chain

R: Rev Response Element SLII A31C/G39C

defined by author
Evidence: native gel electrophoresis
71.4 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: BL3-6 Fab heavy chain

B: BL3-6 Fab light chain

C: Rev Response Element SLII A31C/G39C

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

F: Rev Response Element SLII A31C/G39C

D: BL3-6 Fab heavy chain

E: BL3-6 Fab light chain

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

O: Rev Response Element SLII A31C/G39C

G: BL3-6 Fab heavy chain

I: BL3-6 Fab light chain

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

Unit cell

Length a, b, c (Å)	84.369, 95.645, 111.239
Angle α, β, γ (deg.)	77.480, 76.340, 74.250
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" and (resid 3 through 89 or resid 91 through 139 or resid 141 through 228))
d_2	ens_1	(chain "D" and (resid 3 through 89 or resid 91 through 139 or resid 141 through 228))
d_3	ens_1	(chain "H" and (resid 3 through 89 or resid 91 through 139 or resid 141 through 228))
d_1	ens_2	(chain "B" and (resid 3 through 24 or resid 26...
d_2	ens_2	(chain "E" and (resid 3 through 24 or resid 26...
d_3	ens_2	(chain "I" and (resid 3 through 24 or resid 26...
d_4	ens_2	(chain "L" and (resid 3 through 24 or resid 26...

NCS domain segments:

Dom-ID	Component-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	1	ens_1	SER	SER	LEU	LEU	A	D	3 - 89	3 - 89
d_1	2	ens_1	ALA	ALA	SER	SER	A	D	91 - 139	91 - 139
d_1	3	ens_1	LYS	LYS	CYS	CYS	A	D	141 - 228	141 - 228
d_2	1	ens_1	SER	SER	LEU	LEU	D	H	3 - 89	3 - 89
d_2	2	ens_1	ALA	ALA	SER	SER	D	H	91 - 139	91 - 139
d_2	3	ens_1	LYS	LYS	CYS	CYS	D	H	141 - 228	141 - 228
d_3	1	ens_1	SER	SER	LEU	LEU	H	A	3 - 89	3 - 89
d_3	2	ens_1	ALA	ALA	SER	SER	H	A	91 - 139	91 - 139
d_3	3	ens_1	LYS	LYS	CYS	CYS	H	A	141 - 228	141 - 228
d_1	1	ens_2	ILE	ILE	CYS	CYS	B	E	3 - 24	3 - 24
d_1	2	ens_2	ALA	ALA	GLY	GLY	B	E	26 - 100	26 - 100
d_1	3	ens_2	GLY	GLY	ILE	ILE	B	E	102 - 107	102 - 107
d_1	4	ens_2	ARG	ARG	SER	SER	B	E	109 - 122	109 - 122
d_1	5	ens_2	GLU	GLU	GLU	GLU	B	E	124 - 214	124 - 214
d_2	1	ens_2	ILE	ILE	CYS	CYS	E	I	3 - 24	3 - 24
d_2	2	ens_2	ALA	ALA	GLY	GLY	E	I	26 - 100	26 - 100
d_2	3	ens_2	GLY	GLY	ILE	ILE	E	I	102 - 107	102 - 107
d_2	4	ens_2	ARG	ARG	SER	SER	E	I	109 - 122	109 - 122
d_2	5	ens_2	GLU	GLU	GLU	GLU	E	I	124 - 214	124 - 214
d_3	1	ens_2	ILE	ILE	CYS	CYS	I	L	3 - 24	3 - 24
d_3	2	ens_2	ALA	ALA	GLY	GLY	I	L	26 - 100	26 - 100
d_3	3	ens_2	GLY	GLY	ILE	ILE	I	L	102 - 107	102 - 107
d_3	4	ens_2	ARG	ARG	SER	SER	I	L	109 - 122	109 - 122
d_3	5	ens_2	GLU	GLU	GLU	GLU	I	L	124 - 214	124 - 214
d_4	1	ens_2	ILE	ILE	CYS	CYS	L	B	3 - 24	3 - 24
d_4	2	ens_2	ALA	ALA	GLY	GLY	L	B	26 - 100	26 - 100
d_4	3	ens_2	GLY	GLY	ILE	ILE	L	B	102 - 107	102 - 107
d_4	4	ens_2	ARG	ARG	SER	SER	L	B	109 - 122	109 - 122
d_4	5	ens_2	GLU	GLU	GLU	GLU	L	B	124 - 214	124 - 214

NCS ensembles :

ID
ens_1
ens_2

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.958059730623, -0.285979431502, -0.0183662003977), (0.284998093635, 0.957550978919, -0.0432690350701), (0.0299606272208, 0.0362199879829, 0.998894625717)	-14.995913312, -20.9674739237, 60.9257239063
2	given	(-0.999960411306, -0.00824318522683, -0.00335048039954), (-0.00641931893502, 0.929054273748, -0.369887751587), (0.00616183138377, -0.369851600412, -0.929070409338)	-80.1332335178, -9.03709848223, -46.2968100528
3	given	(0.963373336837, -0.267302750354, -0.0214721569748), (0.266445863487, 0.963177209586, -0.0360036770976), (0.0303053741498, 0.0289638151378, 0.999120954495)	-15.1929430463, -21.4693691853, 61.1095644477
4	given	(-0.986125406583, -0.112394220108, 0.122164732138), (-0.145300162403, 0.94029624621, -0.307783742536), (-0.080277925344, -0.321263923667, -0.943580916537)	-91.9737807874, -48.7149777205, 8.95583682553
5	given	(-0.999685011872, -0.0222035984338, -0.0116994553206), (-0.0163442706128, 0.929725272288, -0.367890993214), (0.0190457831643, -0.367583892855, -0.929795321486)	-79.9634960557, -9.35881734549, -45.9675152712

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Components

#1: Antibody	BL3-6 Fab heavy chain Mass: 24766.615 Da / Num. of mol.: 4 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.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)
#3: RNA chain	Rev Response Element SLII A31C/G39C Mass: 23197.859 Da / Num. of mol.: 4 / Mutation: A31C, G39C / Source method: obtained synthetically / Source: (synth.) Human immunodeficiency virus 1 / References: GenBank: 902798
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 160 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.9 Å³/Da / Density % sol: 57.61 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.1 / Details: 0.2 M Ammonium citrate dibasic, 20% PEG 3,350 / PH range: 5.0-6.0

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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: Oct 5, 2024
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97934 Å / Relative weight: 1
Reflection	Resolution: 2.75→106.64 Å / Num. obs: 160531 / % possible obs: 99 % / Redundancy: 3.6 % / B_iso Wilson estimate: 65.3 Å² / CC_1/2: 0.832 / R_merge(I) obs: 0.105 / Net I/σ(I): 15.8
Reflection shell	Resolution: 2.75→2.8 Å / Redundancy: 3.8 % / R_merge(I) obs: 1.634 / Mean I/σ(I) obs: 0.9 / Num. unique obs: 4084 / CC_1/2: 0.305 / % possible all: 97.6

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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: 2.75→49.66 Å / SU ML: 0.5137 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 34.8227
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.293	3904	2.43 %
R_work	0.2503	156627	-
obs	0.2513	160531	96.56 %

Solvent computation

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

Displacement parameters

B_iso mean: 132.19 Å²

Refinement step

Cycle: LAST / Resolution: 2.75→49.66 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13308	6152	0	170	19630

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0104	20492
X-RAY DIFFRACTION	f_angle_d	1.3564	29212
X-RAY DIFFRACTION	f_chiral_restr	0.0635	3516
X-RAY DIFFRACTION	f_plane_restr	0.0105	2652
X-RAY DIFFRACTION	f_dihedral_angle_d	18.6267	8312

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	D	A	X-RAY DIFFRACTION	Torsion NCS	0.619767992694
ens_1	d_3	D	A	X-RAY DIFFRACTION	Torsion NCS	0.908139370843
ens_2	d_2	E	B	X-RAY DIFFRACTION	Torsion NCS	0.820555623114
ens_2	d_3	E	B	X-RAY DIFFRACTION	Torsion NCS	1.79962723375
ens_2	d_4	E	B	X-RAY DIFFRACTION	Torsion NCS	0.787461836274

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 (%)
2.75-2.79	0.3869	138	0.3782	5497	X-RAY DIFFRACTION	93.33
2.79-2.82	0.3805	136	0.3602	5483	X-RAY DIFFRACTION	95.14
2.82-2.86	0.3786	134	0.3593	5334	X-RAY DIFFRACTION	93.98
2.86-2.9	0.4018	137	0.3423	5613	X-RAY DIFFRACTION	95.23
2.9-2.94	0.3647	136	0.353	5461	X-RAY DIFFRACTION	94.64
2.94-2.98	0.3642	143	0.3478	5574	X-RAY DIFFRACTION	95.92
2.98-3.03	0.4569	139	0.3755	5539	X-RAY DIFFRACTION	95.33
3.03-3.08	0.389	136	0.3378	5492	X-RAY DIFFRACTION	95.81
3.08-3.13	0.3748	139	0.3273	5581	X-RAY DIFFRACTION	96.13
3.13-3.19	0.3411	140	0.3212	5570	X-RAY DIFFRACTION	96.19
3.19-3.25	0.3482	143	0.32	5576	X-RAY DIFFRACTION	96.54
3.25-3.32	0.3668	136	0.2992	5600	X-RAY DIFFRACTION	96.73
3.32-3.39	0.3302	142	0.2912	5649	X-RAY DIFFRACTION	96.61
3.39-3.47	0.2873	140	0.296	5544	X-RAY DIFFRACTION	96.96
3.47-3.56	0.3543	140	0.2969	5612	X-RAY DIFFRACTION	96.51
3.56-3.65	0.3863	137	0.2853	5613	X-RAY DIFFRACTION	96.8
3.65-3.76	0.3268	139	0.2669	5602	X-RAY DIFFRACTION	96.85
3.76-3.88	0.2804	139	0.2531	5660	X-RAY DIFFRACTION	97.2
3.88-4.02	0.3374	141	0.243	5641	X-RAY DIFFRACTION	97.18
4.02-4.18	0.2836	137	0.221	5624	X-RAY DIFFRACTION	97.48
4.18-4.37	0.2718	143	0.2169	5711	X-RAY DIFFRACTION	98.25
4.37-4.6	0.2511	140	0.1976	5656	X-RAY DIFFRACTION	98.4
4.6-4.89	0.22	144	0.196	5696	X-RAY DIFFRACTION	98.52
4.89-5.27	0.2716	139	0.2039	5754	X-RAY DIFFRACTION	98.41
5.27-5.79	0.2867	142	0.2256	5617	X-RAY DIFFRACTION	97.91
5.79-6.63	0.269	140	0.2392	5650	X-RAY DIFFRACTION	97.74
6.63-8.35	0.2781	142	0.2395	5740	X-RAY DIFFRACTION	98.39
8.35-49.66	0.2173	142	0.2043	5538	X-RAY DIFFRACTION	95.56

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	8.82007917241	5.48765298063	-3.09207163206	6.06152593671	-0.312967021788	3.05692243354	0.0608544545426	-0.303721111097	-1.06118312317	-0.554269764887	-0.0838768813972	-0.759401498291	0.174603226309	0.19829604574	0.00369355056822	0.457633715471	0.147584149232	-0.113931818096	0.541018752878	0.135606989233	0.626298470613	-27.7821021342	-1.44921431582	-10.5564955857
2	5.37315316932	2.05034317044	-0.0352546584776	1.31786092273	0.048128155807	1.399502742	0.654487075315	-0.753294629378	0.0652564853131	0.321847458817	-0.452827806837	-0.0524706304763	-0.332129303454	-0.0279099364208	-0.191055936102	0.605409597743	-0.0507387609784	-0.0366162981198	0.504021976549	-0.00159670249053	0.499100024134	-32.9166739939	1.14901904076	-4.0418803146
3	3.60459515642	1.56569424685	-2.32427461733	2.21232317886	0.529222733524	3.03591997303	-0.779292031033	-1.33913985596	0.125635052702	0.291142065985	0.946908258879	1.1069219545	-1.23465384266	-0.700348426728	-0.133837462527	0.739195079785	0.362387047597	-0.11314949519	0.84199111757	0.0228362785319	0.75770402309	-72.1355382418	0.778322486472	-14.1166995178
4	3.42888527669	0.92730131302	-1.27856117542	3.8577854259	1.63382016059	1.60718972647	0.0860422481145	-0.0508569597121	0.300585454271	-0.836439991161	-0.415017282226	-0.298737823621	0.0867365162733	0.0141677671852	0.321251344914	0.425363540937	0.21904601946	-0.0032508194486	0.573052108372	0.0304945436554	0.511192699848	-58.7789027684	-2.32018053808	-14.8044045683
5	4.07989186458	0.284334846449	0.786190784578	5.31221850316	-0.440456316074	3.41088249407	0.141482574069	0.724800487279	0.354431072983	-0.757143969409	-0.00562242532934	0.834767753884	-0.130475712695	-0.929885633804	-0.128603425667	0.69409676803	0.3114177173	-0.118951125869	0.823908400536	0.0490960822001	0.648390565067	-67.701061859	-4.92073921713	-19.6182371491
6	3.63968589424	0.81912169199	-0.493725442186	1.70180302091	0.609006122193	0.615201132809	0.481790950127	-1.19343397014	1.09741272363	0.337945129138	-0.232480541709	0.432523784365	-0.75937295339	-0.271943669319	-0.00314640084293	1.03226377718	-0.0773059664962	0.191760835994	0.623100259815	-0.330375493013	0.935208373028	-39.4646386536	21.6172237713	-1.1521462071
7	3.48745995054	-0.680253739707	-0.772842714866	0.151556973677	0.0249427709456	1.41609871421	0.273165452683	-0.07854047808	1.03874351765	0.156754173004	-0.205245613353	0.351439186953	-1.11824805997	0.0682881473052	-0.000762598306326	1.04140047959	0.0506583919227	0.179415579991	0.381362681499	-0.104141045219	1.04639145607	-39.1123548233	20.6326250862	-7.84221923697
8	3.4056330719	0.120563864509	0.197626645067	4.95283254403	-0.90074391194	1.74664269008	0.154121854304	-0.863769396135	0.427102206799	-0.0789932899637	-0.198451092091	0.231227371978	-0.650654956864	-0.511512907171	-0.0588805487302	0.694298357749	0.403762120712	-0.0951251776546	0.907358334619	-0.170301428195	0.703666814165	-67.1700201542	5.29981285734	-5.84093360965
9	1.4622868181	0.229467063928	-0.482173761934	5.55413931761	-1.72531779143	3.01817403693	-0.0103153860576	-0.690909044801	0.801247578161	0.585698762438	0.425010423823	0.894841107197	-0.473552933528	-1.38690470905	-0.353192911801	0.56772539487	0.49907193304	-0.0390105446636	1.07503987751	-0.113854096714	0.88869454361	-74.0191753779	4.0862818473	-2.07224349725
10	4.57293367749	-1.10185476389	-0.921872203477	5.41806679416	2.52533081366	3.34744620689	-0.752123792353	0.975520525482	0.16244203482	2.0453195017	-0.610103497984	-1.537442408	1.9128422836	1.60943241743	0.774178512877	2.25022327179	0.00687799123911	-0.174506389787	2.52081697794	0.512539074602	1.56484916603	-6.60309660761	22.9753735807	30.4797838918
11	3.69893398544	-1.80518329413	-0.63270338203	2.63406444148	-2.78075415207	5.52620851583	-1.35862990917	0.43218814679	-1.5579102875	-3.57563044339	0.419433282541	3.27187345925	1.45080465325	-0.294509293614	0.376268103255	4.13629689724	0.446004956783	-1.81880780379	4.21735307794	-1.02690443823	4.95092126411	-4.15228042764	3.97242004373	30.7606741636
12	7.41979079902	1.52105431828	6.09586052055	5.38649613913	5.36308369029	8.36829844751	-1.49953201365	-0.900029968906	-0.0205477268903	1.51967331018	0.136993561853	-1.60342745235	-0.456011872521	2.76626451197	1.56420225312	1.49666253798	-0.402514513459	-0.342469511542	2.74759182686	0.272933555303	1.71351771825	2.89037417101	19.9009359318	17.4218796413
13	5.10500991607	0.877857623105	-0.932720819508	4.38728893847	-2.13802736667	2.65523559457	0.271784410505	-1.13288310687	0.120351024948	0.534427933322	0.069836203543	-1.10439932138	-1.00463706503	0.43252484129	-0.469318095911	0.88758400823	-0.358966810387	0.0141654835876	0.981145753486	-0.146262885617	0.957942571022	-8.62388754641	15.9415044325	1.91745049461
14	6.8575777407	6.13811018147	-2.10661912234	7.24661651298	-4.51179650749	4.62893485812	0.656646011848	0.286788111554	-1.03969939924	0.773776876749	0.349422633697	-1.07796712479	-1.7401302351	-0.533623833045	-0.0804542364899	1.84455599417	0.0770122168712	-0.0222519238785	1.74166818046	-0.233206797499	1.08130623611	-13.4235193285	27.641872435	28.1424195537
15	8.7221114876	-1.94686748761	-0.971055635194	1.95693336875	-0.471591229897	5.71088024211	0.0470647911863	-0.773700205714	-0.418634012306	-0.0171555647894	0.37612678209	-0.430269122718	-1.05093033028	-0.08631223313	0.0210053170721	0.936129838908	0.0795993500561	-0.256910413102	0.292469280837	0.0711502208733	0.586367777994	-46.5519978415	-8.8556038725	-35.3944657127
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18	7.98761611504	2.54033934644	-1.04477404528	2.58750059119	-0.751263283134	3.43102129285	-0.360170837783	-0.0167701065108	-2.30474649746	-0.0845209588182	0.430818055177	-1.1004912273	0.281123718497	0.722650895824	0.106081356453	0.606381350853	0.0324276888281	0.103321777278	0.624182114432	-0.314429637284	1.31603736095	-11.6045767923	-5.64060798238	-25.5896358315
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21	2.30219414393	-0.252830758234	1.0214182681	0.815444583516	-0.334748649214	0.484019076221	-0.896005604739	0.105191648217	0.710199185186	-0.995507244893	0.304257419832	0.0645415161298	-1.79260381268	-0.0996424356976	0.385488876196	2.32909950685	0.39296725096	-0.628662104032	-0.435015891828	0.597990544136	0.316011683947	-46.4337496902	13.7541385911	-42.2217836215
22	1.72464348676	-1.39018628058	0.635665041772	1.20099212113	-0.361802477842	1.49724830968	-1.1149583824	0.254242101673	0.973606964864	-0.46027776952	-0.0355899122986	-0.37972850857	-0.904195470522	-0.118736841816	-0.360566030301	2.91564525912	-0.444086598759	-0.528525092749	0.0932297790105	-0.557020764419	0.0182556874503	-42.5304357235	11.945190423	-50.4216961862
23	1.64327202841	-0.51633054912	0.0375874018614	2.55836796464	0.0726532081277	0.000743413282027	0.191401429759	-0.0164382041344	0.602242277242	0.220324732466	-0.038470054666	-0.88475296426	-0.973526349376	0.880419541697	0.439863852111	2.48824399482	-1.08281437901	-0.137931344424	0.922035150774	0.371718769738	1.19648616176	-21.5019812591	15.5346087502	-42.9066720852
24	0.894660482267	-0.33435765037	1.13616217855	2.24045759455	0.99938157376	2.38311139955	-0.446116506986	0.689300855949	-1.51868120256	-0.578671777256	0.679633660143	-0.736165169087	-0.0828749591037	1.45656113082	-0.661154340201	1.01666832483	-0.166471879525	0.62264703484	1.53865794323	-0.828126673301	1.94120949318	-6.2849146461	-9.76113475765	-36.7524907488
25	1.77985444985	-0.0448039052788	1.16914724284	1.39248087369	-0.541622994087	0.973266476335	-0.725411770842	2.42220150254	-0.666268989061	-1.77530369798	0.395139367029	-0.625872524249	-0.232701983941	0.967269511094	0.112478073635	1.65552720184	-0.937583064828	0.674078902348	2.22101251836	-0.359737373072	1.04597481927	-12.5643631003	1.54866244546	-45.4949452682
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27	3.90330554211	1.63621316749	-0.607164485496	2.09692887619	0.746174618733	3.66892943857	-0.879150704954	-0.00220651612501	-0.252655086609	0.261163347106	-0.468235717212	-0.13193157126	-0.745909711764	0.728050858845	-0.499787849208	1.80516752802	-0.997182035354	0.198091981736	1.52446772501	0.0700011579445	0.654994857427	-21.9005440441	10.4046411355	-36.8254498799
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30	9.84742018691	-0.838180630579	-5.70298211352	4.90976742488	-2.14875348699	4.67409944388	-0.152685451027	-0.917769981045	2.06049293979	-0.828549146644	0.249365154049	1.63098314082	1.27283208247	-0.68252039756	-0.228688828466	1.19975751402	-0.283511566477	-0.216450783869	1.47595741565	-0.167586655771	1.42218832121	-68.4132307612	9.3667137815	-86.5829200952
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32	7.09127666421	-3.70876856394	0.852577739651	5.75397722546	-0.496870647626	5.07395744436	-1.34853974605	0.749309345916	-0.30328435263	0.0618193949015	0.689668262571	0.817730168496	-0.865082130936	-0.580555290635	0.293842101282	1.44020108451	0.216533613128	-0.167833384039	0.867718845707	0.0453505222554	0.936360020305	-75.4451846701	5.02496561134	-60.7770675313
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42	3.14853919843	-1.11848978284	-1.51971337446	2.25418365086	0.275652866798	2.9047398516	0.745444976607	1.30005016778	0.225878613859	-0.263698402587	-0.218845448489	-0.631187520753	-0.492047837492	-1.53680828024	-0.700023218932	1.29030906256	0.206617487462	-0.0286141141262	1.90586683442	-0.048334406855	0.895059931896	-74.822500397	-27.9459164467	-26.9932851585
43	7.41583670056	-0.484430044827	0.163343904891	2.97460568026	-1.54354759415	4.5709481798	0.369990462894	-0.0548395995023	-0.655647419578	-0.301162110127	-0.124167932064	0.350450575456	0.645253061479	-0.839339922759	-0.292240743459	0.359181429501	-0.116795059218	-0.0927386782852	0.622913496262	0.0327531326775	0.498275128177	-62.2646059306	-40.6024062752	22.9892128236
44	3.72596264705	-1.4870138716	0.671498487456	2.89096503354	-0.121718541621	3.40397446845	0.0600228618889	0.988405358517	-0.163732241336	-0.354332652552	-0.030135511233	-0.119284599316	0.376286241396	-0.0949918208636	-0.0507189853211	0.325972049751	-0.0529284899328	-0.0254756881196	0.64753942164	-0.0769555610122	0.570042491802	-59.7127692614	-40.8702805741	13.9505862548
45	2.7332614959	0.28668478272	1.41418879487	3.01450194996	0.349998315962	3.63067474523	-0.181070904829	0.335683536629	-0.37472131988	0.476033984867	0.358242211984	-0.632268949755	0.261843716526	0.497084893312	-0.290880132391	0.255211727378	0.201101717246	-0.237112039693	0.819094778877	-0.128347486556	0.640051546459	-41.7080719878	-31.1095012248	22.7562948777
46	2.52587525466	-1.54879323278	-1.78264266745	3.50662798973	-0.792697707534	2.88518465369	-0.116076623121	0.055052845916	-0.652571326249	1.49983677159	0.244059093622	-0.886544212525	0.0287615671565	0.841177970451	-0.0591216880704	0.527112865284	0.0694732991485	-0.264115328909	1.16634138545	0.0111642687238	0.930697816881	-28.0679540618	-29.8643796594	31.7097312237
47	1.0423695559	-0.294752319156	-0.293770746335	2.81910473437	-0.345408792086	5.08325979505	-0.0222269441607	0.562184319912	0.105710831195	-0.121686251857	-0.190814109066	0.0229361575133	-0.446170985664	-0.0611892178992	0.184655736673	0.258452993461	0.0545310681188	-0.0542511534598	0.696253353816	0.0666961308454	0.580575053653	-59.1098385239	-18.4533685057	9.84509632254
48	2.20378058632	0.594301729122	-0.28310441768	1.03807465076	-0.0688315253917	1.2826198531	-0.410436331261	0.406859718897	0.18448348873	-0.358665121936	0.109950854468	-0.0832426209144	-0.390687252233	0.455141134361	0.101958499009	0.358333285443	-0.0794511649442	-0.118520236979	0.802210656342	0.0409106124918	0.57499308227	-51.9224744735	-18.6778686502	13.355123603
49	3.55190138238	-0.852248634429	-0.011147321683	3.49441899836	0.206562475265	1.58787295859	-0.570896716707	1.31277022882	-0.871882417202	-0.636872172452	0.711733395504	-1.03427502371	-0.250082382149	1.2302159357	0.0657492373857	0.470594646125	-0.304062034774	0.108802361229	1.98745742179	-0.212405654894	1.1728576362	-22.4535528145	-24.6290176255	16.7644061533
50	3.32440893412	-2.13471879868	-0.903871258393	8.70831062435	0.750818140577	1.8470064993	0.138246742139	2.55603728541	-0.14479799739	-1.20889760139	-1.00620374165	0.715288794901	0.409782618914	-0.357316879762	0.641291457975	0.752903713257	0.138903202847	-0.0818608618762	1.70876421898	-0.0955209502461	1.01652148082	-27.4985110874	-14.0032403845	91.0186468972
51	4.16419050152	-4.57357791844	0.583660421876	5.46126251396	-2.14694591533	5.30353008174	-0.656525164873	1.3981965168	-2.38467547866	-1.10364295195	0.126648402056	3.45278757389	2.16126570187	-2.97006934338	0.345025541755	3.24347390856	-0.789654995743	-1.07802018082	5.24236775513	-1.55694114115	3.82902083285	-10.3301832969	-29.449446995	86.1764272653
52	3.00813209644	1.53408272052	2.66022136272	4.39033544967	0.98413229167	7.25960488133	-0.360657483806	-3.0115933832	0.0643982704014	1.13353289411	0.611568441504	-1.67917556346	-2.37933847537	-0.763659571979	-0.0513640466333	1.55617816228	-0.1093816358	-0.540230202605	2.47283300904	-0.494295743298	1.43507340974	-25.5487153877	-18.5499051569	64.2108643784
53	4.8373772709	1.61339876602	-0.612671293404	5.44219749439	-2.1596301421	0.906929458439	-1.61976202641	1.45580703083	-0.84735981311	-0.694048080999	0.00414397188801	-0.897902594915	-0.749620050916	1.00991326246	1.39560877011	0.975655018049	-0.375842646448	-0.215965414499	2.63371940073	0.0334849602064	1.19551569486	-29.573179279	-14.2865883402	87.9175975215
54	2.84860579426	-0.243683381947	1.28000475477	4.22368453119	2.00458377874	2.10658497029	0.0654258321089	-0.1512126463	0.422936622303	-0.536569692357	-0.452301132343	-0.38293477074	0.0188332304008	-0.118806358782	0.348944495981	0.989507305037	0.0600525858293	-0.0192266521443	0.999628947891	0.114765811732	0.944194147906	-46.2795394051	-33.5791783108	55.2615494297
55	3.22236525343	-0.0285461066871	-0.927998717033	6.95970674597	1.84401555355	9.23460391936	0.198630114199	0.229480580434	-0.24575650995	0.674043046757	0.534577441782	0.346765912801	1.22712615065	-0.799460674298	-0.512753548834	0.546338567142	0.0848485695193	-0.0985875480186	0.709042411028	0.169243057639	0.747937699729	-77.1747594621	-42.8533285538	42.5729556186
56	8.19241539102	0.312845547876	1.5522674366	5.27494323035	-1.49372356926	3.10105317197	-0.527537596663	-0.0239120933995	0.655612684324	0.235840252877	-0.257347997631	0.265319711967	-0.658276404883	-1.03502987443	0.176701231144	1.01908936762	-0.0606324615161	-0.0282749730992	0.822333544355	-0.156331988747	1.12211023924	-58.733939517	-16.5180407971	56.9492231122
57	3.4222503778	0.905865487185	0.14289198824	1.24431197123	0.0443714718802	-0.0508331760792	0.0221010087092	0.0518753574855	0.852556188506	0.727913420413	-0.167750698846	0.0732938269111	0.160638928564	-0.0714019831204	0.186817412707	1.31703893953	0.0386310604811	-0.0200627522167	1.08355673742	-0.0865577518443	1.14532034025	-59.2069060002	-15.0666121572	53.0319570185
58	4.44222147946	-0.0826088105068	-0.99707194208	6.76979560488	2.54807271582	5.88192395469	-0.0421185623336	-0.434756053145	-0.315069093596	0.747421875312	-0.0225095167975	0.593151545291	-0.198895662672	-2.27483400668	0.118434460378	0.74477575338	0.234367647298	0.303369143928	1.33577555184	0.284765637709	0.906116535184	-84.8826174136	-34.9364293406	51.1328567659
59	3.08148953491	-0.396775368812	0.191073219367	1.25905606491	2.22377599484	5.51019668	0.480729953553	-1.29726579133	0.16767969189	1.37710838784	-0.476608911592	2.34951501985	0.334794464188	-2.68735947012	0.391418472151	1.0143187893	0.010407464545	0.607177655531	2.04755869327	0.305294680249	1.80988100401	-93.4229733237	-38.4098071773	53.3824631242

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 36 )	H	A	3 - 36	1 - 34
2	2	chain 'H' and (resid 37 through 136 )	H	A	37 - 136	35 - 134
3	3	chain 'H' and (resid 137 through 157 )	H	A	137 - 157	135 - 155
4	4	chain 'H' and (resid 158 through 187 )	H	A	158 - 187	156 - 185
5	5	chain 'H' and (resid 188 through 228 )	H	A	188 - 228	186 - 226
6	6	chain 'L' and (resid 1 through 39 )	L	B	1 - 39	1 - 39
7	7	chain 'L' and (resid 40 through 114 )	L	B	40 - 114	40 - 114
8	8	chain 'L' and (resid 115 through 173 )	L	B	115 - 173	115 - 173
9	9	chain 'L' and (resid 174 through 215 )	L	B	174 - 215	174 - 215
10	10	chain 'R' and (resid 1 through 15 )	R	C	1 - 15
11	11	chain 'R' and (resid 16 through 35 )	R	C	16 - 35
12	12	chain 'R' and (resid 36 through 45 )	R	C	36 - 45
13	13	chain 'R' and (resid 46 through 60 )	R	C	46 - 60
14	14	chain 'R' and (resid 61 through 72 )	R	C	61 - 72
15	15	chain 'A' and (resid 3 through 20 )	A	D	3 - 20	1 - 18
16	16	chain 'A' and (resid 21 through 102 )	A	D	21 - 102	19 - 100
17	17	chain 'A' and (resid 103 through 189 )	A	D	103 - 189	101 - 187
18	18	chain 'A' and (resid 190 through 228 )	A	D	190 - 228	188 - 226
19	19	chain 'B' and (resid 1 through 26 )	B	E	1 - 26	1 - 26
20	20	chain 'B' and (resid 27 through 39 )	B	E	27 - 39	27 - 39
21	21	chain 'B' and (resid 40 through 62 )	B	E	40 - 62	40 - 62
22	22	chain 'B' and (resid 63 through 103 )	B	E	63 - 103	63 - 103
23	23	chain 'B' and (resid 104 through 114 )	B	E	104 - 114	104 - 114
24	24	chain 'B' and (resid 115 through 129 )	B	E	115 - 129	115 - 129
25	25	chain 'B' and (resid 130 through 151 )	B	E	130 - 151	130 - 151
26	26	chain 'B' and (resid 152 through 164 )	B	E	152 - 164	152 - 164
27	27	chain 'B' and (resid 165 through 175 )	B	E	165 - 175	165 - 175
28	28	chain 'B' and (resid 176 through 198 )	B	E	176 - 198	176 - 198
29	29	chain 'B' and (resid 199 through 215 )	B	E	199 - 215	199 - 215
30	30	chain 'C' and (resid 1 through 10 )	C	F	1 - 10
31	31	chain 'C' and (resid 11 through 35 )	C	F	11 - 35
32	32	chain 'C' and (resid 36 through 55 )	C	F	36 - 55
33	33	chain 'C' and (resid 56 through 72 )	C	F	56 - 72
34	34	chain 'F' and (resid 1 through 10 )	F	G	1 - 10
35	35	chain 'F' and (resid 11 through 20 )	F	G	11 - 20
36	36	chain 'F' and (resid 21 through 25 )	F	G	21 - 25
37	37	chain 'F' and (resid 26 through 30 )	F	G	26 - 30
38	38	chain 'F' and (resid 31 through 40 )	F	G	31 - 40
39	39	chain 'F' and (resid 41 through 45 )	F	G	41 - 45
40	40	chain 'F' and (resid 46 through 60 )	F	G	46 - 60
41	41	chain 'F' and (resid 61 through 65 )	F	G	61 - 65
42	42	chain 'F' and (resid 66 through 72 )	F	G	66 - 72
43	43	chain 'D' and (resid 3 through 36 )	D	H	3 - 36	1 - 34
44	44	chain 'D' and (resid 37 through 102 )	D	H	37 - 102	35 - 100
45	45	chain 'D' and (resid 103 through 157 )	D	H	103 - 157	101 - 155
46	46	chain 'D' and (resid 158 through 228 )	D	H	158 - 228	156 - 226
47	47	chain 'E' and (resid 1 through 76 )	E	I	1 - 76	1 - 76
48	48	chain 'E' and (resid 77 through 114 )	E	I	77 - 114	77 - 114
49	49	chain 'E' and (resid 115 through 215 )	E	I	115 - 215	115 - 215
50	50	chain 'O' and (resid 1 through 10 )	O	J	1 - 10
51	51	chain 'O' and (resid 11 through 40 )	O	J	11 - 40
52	52	chain 'O' and (resid 41 through 60 )	O	J	41 - 60
53	53	chain 'O' and (resid 61 through 72 )	O	J	61 - 72
54	54	chain 'G' and (resid 3 through 115 )	G	K	3 - 115	1 - 113
55	55	chain 'G' and (resid 116 through 228 )	G	K	116 - 228	114 - 226
56	56	chain 'I' and (resid 1 through 49 )	I	L	1 - 49	1 - 49
57	57	chain 'I' and (resid 50 through 114 )	I	L	50 - 114	50 - 114
58	58	chain 'I' and (resid 115 through 175 )	I	L	115 - 175	115 - 175
59	59	chain 'I' and (resid 176 through 215 )	I	L	176 - 215	176 - 215

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