PDB-1gtf: The structure of the trp RNA-binding attenuation protein (TRAP) b...

ID or keywords:

Entry

Database: PDB / ID: 1gtf

Title

The structure of the trp RNA-binding attenuation protein (TRAP) bound to a 53-nucleotide RNA molecule containing GAGUU repeats

Components

(GAGUU)10GAG 53-NUCLEOTIDE RNA
TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

Keywords

RNA BINDING PROTEIN/RNA / RNA BINDING PROTEIN-RNA COMPLEX / TRANSCRIPTION ATTENUATION /

RNA-BINDING PROTEIN / TRP RNA

Function / homology

Function and homology information

DNA-templated transcription termination / regulation of DNA-templated transcription /

RNA binding / identical protein binding
Similarity search - Function

Biological species

BACILLUS STEAROTHERMOPHILUS (bacteria)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Hopcroft, N.H. / Wendt, A.L. / Gollnick, P. / Antson, A.A.

Citation

Journal: Acta Crystallogr.,Sect.D / Year: 2002
Title: Specificity of Trap-RNA Interactions: Crystal Structures of Two Complexes with Different RNA Sequences
Authors: Hopcroft, N.H. / Wendt, A.L. / Gollnick, P. / Antson, A.A.

History

Deposition	Jan 15, 2002	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 5, 2002	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Jul 29, 2020	Group: Advisory / Derived calculations ...Advisory / Derived calculations / Other / Source and taxonomy Category: pdbx_database_status / pdbx_entity_src_syn ...pdbx_database_status / pdbx_entity_src_syn / pdbx_unobs_or_zero_occ_atoms / struct_site Item: _pdbx_database_status.status_code_sf / _pdbx_entity_src_syn.ncbi_taxonomy_id ..._pdbx_database_status.status_code_sf / _pdbx_entity_src_syn.ncbi_taxonomy_id / _pdbx_entity_src_syn.organism_scientific / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Dec 13, 2023	Group: Advisory / Data collection ...Advisory / Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_unobs_or_zero_occ_atoms Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	1gtf.cif.gz	365.6 KB	Display	PDBx/mmCIF format
PDB format	pdb1gtf.ent.gz	296.5 KB	Display	PDB format
PDBx/mmJSON format	1gtf.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/gt/1gtf ftp://data.pdbj.org/pub/pdb/validation_reports/gt/1gtf	HTTPS FTP

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Related structure data

Related structure data	1gtnC 1c9sS 1qaw S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1gtn-1 5eey-1 5eez-1 5ef2-1 5eeu-1 5eew-1 5eev-1 5ef0-1 1c9s-1 5ef3-1 1utd-1 5ef1-1 5eex-1 1qaw-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

1gtnC

1c9sS

1qaw

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#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) #181 - Jan 2015 Cascade and CRISPR similarity (1) #253 - Jan 2021 Expressome 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) #10 - Oct 2000 Ribosome similarity (1) #87 - Mar 2007 Zinc Fingers 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) #227 - Nov 2018 Telomerase similarity (1) #161 - May 2013 Ricin similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #104 - Aug 2008 Selenocysteine Synthase similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1) #228 - Dec 2018 Directed Evolution of Enzymes similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

A: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

B: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

C: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

D: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

E: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

F: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

G: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

H: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

I: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

J: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

K: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

L: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

M: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

N: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

O: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

P: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

Q: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

R: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

S: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

T: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

U: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

V: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

W: (GAGUU)10GAG 53-NUCLEOTIDE RNA

hetero molecules

204 kDa, 23 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

B: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

C: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

D: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

E: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

F: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

G: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

H: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

I: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

J: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

K: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

hetero molecules

defined by author&software
93.1 kDa, 11 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

L: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

M: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

N: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

O: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

P: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

Q: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

R: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

S: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

T: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

U: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

V: TRP RNA-BINDING ATTENUATION PROTEIN (TRAP)

W: (GAGUU)10GAG 53-NUCLEOTIDE RNA

hetero molecules

defined by author&software
111 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	142.077, 111.493, 138.232
Angle α, β, γ (deg.)	90.00, 117.28, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:
NCS ensembles :

ID
1
2

#1: Protein	... TRP RNA-BINDING ATTENUATION PROTEIN (TRAP) Mass: 8257.377 Da / Num. of mol.: 22 Source method: isolated from a genetically manipulated source Details: TWO PROTEIN 11-MERS (CHAINS A TO K AND L TO V), RESIDUES 1 - 75 IN EACH CHAIN (SOME N- AND C-TERMINAL RESIDUES MISSING DUE TO DISORDER) Source: (gene. exp.) BACILLUS STEAROTHERMOPHILUS (bacteria) / Plasmid: PTZSTMTRB / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): SG62052/PGP1-2 / References: UniProt: Q9X6J6
#2: RNA chain	(GAGUU)10GAG 53-NUCLEOTIDE RNA Mass: 17906.479 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: SYNTHETIC RNA. IN-VITRO TRANSCRIPTION / Source: (synth.) synthetic construct (others)
#3: Chemical	... ChemComp-TRP / TRYPTOPHAN / Tryptophan Type: L-peptide linking / Mass: 204.225 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: C₁₁H₁₂N₂O₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1466 / Source method: isolated from a natural source / Formula: H₂O
Compound details	MOLECULE: (GAGUU)10GAG 53-NUCLEOTIDE RNA. 53-NUCLEOTIDE RNA CONTAINING 11 GAG TRIPLETS SEPARATED BY ...MOLECULE: (GAGUU)10GAG 53-NUCLEOTIDE RNA. 53-NUCLEOTIDE RNA CONTAINING 11 GAG TRIPLETS SEPARATED BY UU DINUCLEOTIDES, RNA IS PRESENT IN CHAIN W

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Experiment

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

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Sample preparation

Crystal

Density Matthews: 2.4 Å³/Da / Density % sol: 49 %

Crystal grow

pH: 8
Details: 0.2M K-GLUTAMATE, 50 MM TRIETHANOLAMINE PH8.0, 10MM MGCL2, 8-11% MONOMETHYL ETHER PEG 2000 + 0.4M KCL AT END, pH 8.00

Crystal grow

*PLUS

pH: 7.8 / Method: vapor diffusion, hanging drop

Components of the solutions

*PLUS

ID	Conc.	Common name	Crystal-ID	Sol-ID	Details	Chemical formula
1	15 mg/ml	protein-RNA	1	drop
2	70 mM	potassium phosphate	1	drop	pH7.8
3	10 mM	L-tryptophan	1	drop
4	0.2 M	potassium glutamate	1	reservoir
5	50 mM	tri-ethanolamine	1	reservoir	pH8.0
6	10 mM		1	reservoir		MgCl2
7	8-11 %	PEG2000 MME	1	reservoir

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Data collection

Diffraction	Mean temperature: 120 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.946
Detector	Date: Feb 15, 1999
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.946 Å / Relative weight: 1
Reflection	Resolution: 1.75→50 Å / Num. obs: 546919 / % possible obs: 96.1 % / Redundancy: 3 % / R_merge(I) obs: 0.073 / Net I/σ(I): 15
Reflection shell	Resolution: 1.75→1.78 Å / Redundancy: 2.2 % / R_merge(I) obs: 0.45 / Mean I/σ(I) obs: 1.7 / % possible all: 82.6
Reflection	PLUS Lowest resolution: 50 Å / Num. obs: 184884 / % possible obs: 97.6 % / R_merge(I) obs*: 0.073
Reflection shell	PLUS % possible obs: 82.6 % / Num. unique obs: 7925 / R_merge(I) obs*: 0.45

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Processing

Software

Name	Version	Classification
REFMAC	5.1.07	refinement
DENZO		data reduction
SCALEPACK		data scaling
AMoRE		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1C9S

1c9s

Resolution: 1.75→47.67 Å / Cor.coef. F_o:F_c: 0.96 / Cor.coef. F_o:F_c free: 0.939 / SU B: 2.545 / SU ML: 0.081 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.115 / ESU R Free: 0.119 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: THERE ARE 2 TRAP 11-MERS IN THE ASYMMETRIC UNIT, WITH RNA BOUND TO ONLY ONE. FOR THE PURPOSES OF APPLYING NCS RESTRAINTS, EACH RNA REPEAT NEEDED TO BE GIVEN A DIFFERENT CHAIN ID. DUE TO A ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.242	1848	1 %	RANDOM
R_work	0.194	-	-	-
obs	0.194	182643	100 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Refinement step

Cycle: LAST / Resolution: 1.75→47.67 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11843	968	330	1466	14607

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.021	13107
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg
X-RAY DIFFRACTION	r_angle_other_deg	1.694	2.017	17791
X-RAY DIFFRACTION	r_dihedral_angle_1_deg
X-RAY DIFFRACTION	r_dihedral_angle_2_deg
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.181	15	2100
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.025	15	62
X-RAY DIFFRACTION	r_chiral_restr	0.126	0.2	2065
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	9239
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.228	0.2	4673
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.19	0.2	976
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.302	0.2	42
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.21	0.2	73
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.975	1.5	7568
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.698	2.5	12079
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.862	4	5539
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	4.077	6	5712
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	12	tight positional	0.06	0.3
1	2	B	12	tight positional	0.1	0.3
1	3	C	12	tight positional	0.07	0.3
1	4	D	12	tight positional	0.07	0.3
1	5	E	12	tight positional	0.06	0.3
1	6	F	12	tight positional	0.07	0.3
1	7	G	12	tight positional	0.08	0.3
1	8	H	12	tight positional	0.08	0.3
1	9	I	12	tight positional	0.09	0.3
1	10	J	12	tight positional	0.16	0.3
1	11	K	12	tight positional	0.04	0.3
2	1	L	611	tight positional	0.12	0.3
2	2	M	611	tight positional	0.13	0.3
2	3	N	611	tight positional	0.11	0.3
2	4	O	611	tight positional	0.21	0.3
2	5	P	611	tight positional	0.19	0.3
2	6	Q	611	tight positional	0.11	0.3
2	7	R	611	tight positional	0.15	0.3
2	8	S	611	tight positional	0.18	0.3
2	9	T	611	tight positional	0.14	0.3
2	10	U	611	tight positional	0.13	0.3
2	11	V	611	tight positional	0.13	0.3
1	1	A	264	medium positional	0.06	0.1
1	2	B	264	medium positional	0.08	0.1
1	3	C	264	medium positional	0.09	0.1
1	4	D	264	medium positional	0.06	0.1
1	5	E	264	medium positional	0.07	0.1
1	6	F	264	medium positional	0.05	0.1
1	7	G	264	medium positional	0.06	0.1
1	8	H	264	medium positional	0.07	0.1
1	9	I	264	medium positional	0.06	0.1
1	10	J	264	medium positional	0.08	0.1
1	11	K	264	medium positional	0.08	0.1
2	1	L	264	medium positional	0.01	0.1
2	2	M	264	medium positional	0.02	0.1
2	3	N	264	medium positional	0.02	0.1
2	4	O	264	medium positional	0.02	0.1
2	5	P	264	medium positional	0.02	0.1
2	6	Q	264	medium positional	0.01	0.1
2	7	R	264	medium positional	0.01	0.1
2	8	S	264	medium positional	0.02	0.1
2	9	T	264	medium positional	0.02	0.1
2	10	U	264	medium positional	0.02	0.1
2	11	V	264	medium positional	0.02	0.1
1	1	A	212	loose positional	0.33	2
1	2	B	212	loose positional	0.35	2
1	3	C	212	loose positional	0.79	2
1	4	D	212	loose positional	0.34	2
1	5	E	212	loose positional	0.27	2
1	6	F	212	loose positional	0.3	2
1	7	G	212	loose positional	0.31	2
1	8	H	212	loose positional	0.24	2
1	9	I	212	loose positional	0.41	2
1	10	J	212	loose positional	0.3	2
1	11	K	212	loose positional	0.8	2
2	1	L	212	loose positional	0.04	2
2	2	M	212	loose positional	0.04	2
2	3	N	212	loose positional	0.06	2
2	4	O	212	loose positional	0.04	2
2	5	P	212	loose positional	0.04	2
2	6	Q	212	loose positional	0.04	2
2	7	R	212	loose positional	0.04	2
2	8	S	212	loose positional	0.03	2
2	9	T	212	loose positional	0.04	2
2	10	U	212	loose positional	0.04	2
2	11	V	212	loose positional	0.06	2
1	1	A	12	tight thermal	1.04	2
1	2	B	12	tight thermal	0.91	2
1	3	C	12	tight thermal	0.67	2
1	4	D	12	tight thermal	0.85	2
1	5	E	12	tight thermal	0.73	2
1	6	F	12	tight thermal	0.72	2
1	7	G	12	tight thermal	0.73	2
1	8	H	12	tight thermal	1.11	2
1	9	I	12	tight thermal	0.98	2
1	10	J	12	tight thermal	1.29	2
1	11	K	12	tight thermal	0.67	2
2	1	L	611	tight thermal	3.34	2
2	2	M	611	tight thermal	3.14	2
2	3	N	611	tight thermal	2.73	2
2	4	O	611	tight thermal	3.08	2
2	5	P	611	tight thermal	2.88	2
2	6	Q	611	tight thermal	2.83	2
2	7	R	611	tight thermal	2.87	2
2	8	S	611	tight thermal	3.49	2
2	9	T	611	tight thermal	3.28	2
2	10	U	611	tight thermal	3.71	2
2	11	V	611	tight thermal	2.71	2
1	1	A	264	medium thermal	0.85	5
1	2	B	264	medium thermal	0.81	5
1	3	C	264	medium thermal	0.97	5
1	4	D	264	medium thermal	0.82	5
1	5	E	264	medium thermal	0.89	5
1	6	F	264	medium thermal	0.83	5
1	7	G	264	medium thermal	0.87	5
1	8	H	264	medium thermal	0.88	5
1	9	I	264	medium thermal	0.78	5
1	10	J	264	medium thermal	0.81	5
1	11	K	264	medium thermal	0.86	5
2	1	L	264	medium thermal	4.48	5
2	2	M	264	medium thermal	4.37	5
2	3	N	264	medium thermal	4.78	5
2	4	O	264	medium thermal	4.39	5
2	5	P	264	medium thermal	4.57	5
2	6	Q	264	medium thermal	4.43	5
2	7	R	264	medium thermal	4.53	5
2	8	S	264	medium thermal	4.55	5
2	9	T	264	medium thermal	4.28	5
2	10	U	264	medium thermal	4.37	5
2	11	V	264	medium thermal	4.51	5
1	1	A	212	loose thermal	1.51	5
1	2	B	212	loose thermal	1.52	5
1	3	C	212	loose thermal	1.86	5
1	4	D	212	loose thermal	1.41	5
1	5	E	212	loose thermal	1.66	5
1	6	F	212	loose thermal	1.48	5
1	7	G	212	loose thermal	1.43	5
1	8	H	212	loose thermal	1.56	5
1	9	I	212	loose thermal	1.65	5
1	10	J	212	loose thermal	1.21	5
1	11	K	212	loose thermal	2.01	5
2	1	L	212	loose thermal	6.67	5
2	2	M	212	loose thermal	6.69	5
2	3	N	212	loose thermal	7.39	5
2	4	O	212	loose thermal	6.43	5
2	5	P	212	loose thermal	6.98	5
2	6	Q	212	loose thermal	6.6	5
2	7	R	212	loose thermal	6.48	5
2	8	S	212	loose thermal	6.77	5
2	9	T	212	loose thermal	6.96	5
2	10	U	212	loose thermal	5.96	5
2	11	V	212	loose thermal	7.68	5

LS refinement shell

Resolution: 1.75→1.79 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.277	111
R_work	0.234	11796

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	0.9594	0.3154	-1.0951	2.1009	-1.3217	4.4622	-0.0327	0.0758	-0.0326	-0.1496	0.0103	0.1224	0.0982	-0.3652	0.0224	0.0917	-0.0279	-0.0521	0.0922	-0.0424	0.1802	31.686	-8.6061	5.566
2	1.8923	0.7802	-1.6036	2.296	-1.3825	3.943	-0.0168	0.064	0.032	-0.1773	0.0462	0.1132	-0.0354	-0.3145	-0.0294	0.0846	0.019	-0.0701	0.0899	-0.0232	0.1565	31.4043	6.5626	5.4723
3	2.442	0.8303	-1.4327	1.9139	-1.1987	3.5254	0.0177	0.033	0.0984	0.0031	0.0469	0.0609	-0.1909	-0.0653	-0.0646	0.0822	0.0402	-0.0652	0.0567	-0.0035	0.1402	38.3675	19.8783	8.2212
4	3.0906	-0.2178	-2.143	1.2212	-0.2492	3.9862	0.1445	0.0914	0.1593	0.0098	-0.0723	-0.0343	-0.3319	0.0595	-0.0722	0.1132	0.0098	-0.0437	0.0793	0.0018	0.1407	51.2154	26.8526	12.802
5	2.9871	-0.4602	-1.5141	1.0446	0.2901	2.8702	0.1705	0.0098	0.168	0.0026	-0.0855	-0.107	-0.3278	0.2119	-0.085	0.1304	-0.042	-0.0105	0.133	-0.0048	0.174	65.5564	25.5106	17.7897
6	2.1235	-0.815	-1.9374	2.3565	1.1399	3.7857	0.1285	-0.126	0.1283	-0.0188	-0.0086	-0.2624	-0.1708	0.3135	-0.1198	0.0558	-0.0521	-0.0273	0.2019	-0.0058	0.1993	76.8988	15.902	21.8643
7	1.4069	-0.579	-1.3274	2.5917	1.6402	4.6166	-0.029	-0.1439	-0.04	-0.0149	0.1192	-0.2271	-0.0099	0.4245	-0.0902	0.0114	-0.0148	-0.0471	0.2314	-0.0074	0.2202	81.7135	1.4022	23.062
8	0.2673	-0.0284	-0.0961	1.9991	1.8238	4.6697	-0.0628	-0.0941	-0.1141	0.0871	0.138	-0.1082	0.1821	0.3586	-0.0752	0.0257	0.0487	-0.0556	0.2302	0.0183	0.2304	78.263	-13.3095	21.7671
9	0.9836	-0.2502	-0.1837	1.3454	0.6444	5.8786	-0.1375	-0.0627	-0.0877	0.1281	0.0214	-0.0325	0.4702	0.2259	0.1161	0.0858	0.0555	-0.0311	0.1266	0.0315	0.2209	67.858	-24.0803	18.113
10	0.925	0.1844	0.5602	1.3819	-0.2203	5.6459	-0.0422	-0.0197	-0.0892	0.0031	-0.0189	0.0017	0.3765	0.0401	0.061	0.1155	0.0108	-0.0009	0.0654	-0.0003	0.2049	53.8919	-26.6136	13.1335
11	0.8483	-0.0103	0.1853	1.5778	-0.8225	4.9894	-0.0111	-0.0369	-0.0562	-0.0047	-0.0366	0.0652	0.2103	-0.1671	0.0477	0.0972	-0.0312	-0.0278	0.0528	-0.0255	0.1847	40.2801	-21.2677	8.5542
12	1.8121	-0.1447	-0.3584	0.9419	0.1262	5.8316	-0.129	0.1028	-0.2607	0.1321	0.0289	-0.0479	0.6727	0.0582	0.1001	0.2622	0.0218	0.0301	0.1434	0.0175	0.2382	49.3328	-28.2907	46.3618
13	1.2284	0.3407	-0.33	1.6307	1.2429	5.8516	-0.1433	-0.0262	-0.2209	0.1618	0.083	-0.2445	0.6282	0.4407	0.0602	0.2291	0.099	0.0072	0.2218	0.0367	0.2349	63.0962	-21.7478	51.3632
14	1.5747	-0.0678	-0.7314	2.1848	1.0982	5.0577	-0.1031	-0.124	-0.0782	0.0341	0.063	-0.3509	0.2838	0.553	0.0402	0.1138	0.0643	-0.0351	0.2956	0.0342	0.219	71.1991	-7.9899	54.1312
15	1.346	-0.5508	-1.5039	2.2693	0.7376	4.719	-0.0238	-0.171	0.0838	0.0095	0.0215	-0.317	-0.0066	0.5348	0.0023	0.0721	-0.007	-0.0563	0.2991	0.0132	0.2012	70.9572	8.0828	54.1493
16	1.9889	-0.9314	-1.5694	1.8213	0.5447	4.4093	0.0616	-0.0777	0.2092	-0.0437	-0.0266	-0.2369	-0.3247	0.4161	-0.035	0.1086	-0.0605	-0.0398	0.2262	-0.0077	0.1736	62.6662	21.5621	51.1759
17	2.8683	-0.794	-1.5392	1.494	0.0363	4.7842	0.1345	0.0435	0.2782	0.0082	-0.0509	-0.0803	-0.4817	0.1785	-0.0837	0.1439	-0.025	-0.0314	0.1468	-0.0067	0.1531	48.8144	28.1246	46.4138
18	2.9859	0.3427	-1.8512	0.9749	0.0894	4.4966	0.0962	0.1957	0.2779	-0.0418	0.0416	0.1306	-0.4971	-0.1585	-0.1378	0.1428	0.0375	-0.0337	0.163	0.0027	0.1606	33.7354	25.9224	41.0177
19	2.4879	0.9662	-1.5472	1.7699	-0.5541	3.7704	0.0446	0.1941	0.1586	-0.1397	0.0534	0.261	-0.3091	-0.4358	-0.098	0.1191	0.0363	-0.0526	0.2414	-0.0114	0.1627	22.2635	15.2296	36.9772
20	1.5564	0.6543	-1.4846	2.3984	-1.0063	4.4748	-0.0211	0.168	-0.0539	-0.2169	0.0499	0.2566	-0.0283	-0.5227	-0.0287	0.107	-0.0278	-0.0455	0.2465	-0.0405	0.1952	18.2587	-0.3515	35.4054
21	0.9647	0.0353	-1.0148	2.2144	-1.0025	4.6961	0.0002	0.1421	-0.1358	-0.1574	-0.0341	0.1775	0.3553	-0.498	0.0339	0.1625	-0.081	-0.005	0.241	-0.0416	0.2095	22.6125	-15.8156	37.0152
22	1.4732	-0.5837	-0.3716	1.6117	-1.2235	5.289	-0.0118	0.1272	-0.2533	-0.0903	-0.0733	0.0491	0.5734	-0.2491	0.0851	0.2418	-0.0669	0.0357	0.1574	-0.026	0.2317	34.3234	-26.119	40.9694

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	7 - 75
2	X-RAY DIFFRACTION	1	A	81
3	X-RAY DIFFRACTION	2	B	7 - 74
4	X-RAY DIFFRACTION	2	B	81
5	X-RAY DIFFRACTION	3	C	6 - 75
6	X-RAY DIFFRACTION	3	C	81
7	X-RAY DIFFRACTION	4	D	7 - 75
8	X-RAY DIFFRACTION	4	D	81
9	X-RAY DIFFRACTION	5	E	7 - 74
10	X-RAY DIFFRACTION	5	E	81
11	X-RAY DIFFRACTION	6	F	7 - 75
12	X-RAY DIFFRACTION	6	F	81
13	X-RAY DIFFRACTION	7	G	6 - 75
14	X-RAY DIFFRACTION	7	G	81
15	X-RAY DIFFRACTION	8	H	7 - 74
16	X-RAY DIFFRACTION	8	H	81
17	X-RAY DIFFRACTION	9	I	7 - 75
18	X-RAY DIFFRACTION	9	I	81
19	X-RAY DIFFRACTION	10	J	7 - 73
20	X-RAY DIFFRACTION	10	J	81
21	X-RAY DIFFRACTION	11	K	7 - 75
22	X-RAY DIFFRACTION	11	K	81
23	X-RAY DIFFRACTION	12	L	5 - 74
24	X-RAY DIFFRACTION	12	L	81
25	X-RAY DIFFRACTION	13	M	5 - 75
26	X-RAY DIFFRACTION	13	M	81
27	X-RAY DIFFRACTION	14	N	5 - 74
28	X-RAY DIFFRACTION	14	N	81
29	X-RAY DIFFRACTION	15	O	5 - 74
30	X-RAY DIFFRACTION	15	O	81
31	X-RAY DIFFRACTION	16	P	5 - 74
32	X-RAY DIFFRACTION	16	P	81
33	X-RAY DIFFRACTION	17	Q	5 - 74
34	X-RAY DIFFRACTION	17	Q	81
35	X-RAY DIFFRACTION	18	R	5 - 74
36	X-RAY DIFFRACTION	18	R	81
37	X-RAY DIFFRACTION	19	S	5 - 74
38	X-RAY DIFFRACTION	19	S	81
39	X-RAY DIFFRACTION	20	T	5 - 74
40	X-RAY DIFFRACTION	20	T	81
41	X-RAY DIFFRACTION	21	U	5 - 74
42	X-RAY DIFFRACTION	21	U	81
43	X-RAY DIFFRACTION	22	V	5 - 74
44	X-RAY DIFFRACTION	22	V	81

Refinement

*PLUS

Highest resolution: 1.75 Å / Lowest resolution: 50 Å / R_factor obs: 0.195 / R_factor R_free: 0.245 / R_factor R_work: 0.195

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Refine-ID	Type	Dev ideal	Dev ideal target
X-RAY DIFFRACTION	r_bond_d	0.021	0.02
X-RAY DIFFRACTION	r_angle_d
X-RAY DIFFRACTION	r_angle_deg	2	2

LS refinement shell

*PLUS

R_factor R_free: 0.277 / R_factor R_work: 0.234

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