PDB-5utu: 2.65 Angstrom Resolution Crystal Structure of S-adenosylhomocyste...

ID or keywords:

Entry

Database: PDB / ID: 5utu

Title

2.65 Angstrom Resolution Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with SAH and NAD

Components

Adenosylhomocysteinase

Keywords

HYDROLASE / OXIDOREDUCTASE / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function and homology information

adenosylhomocysteinase / adenosylhomocysteinase activity / S-adenosylmethionine cycle / one-carbon metabolic process / nucleotide binding / cytosol
Similarity search - Function

Biological species

Cryptosporidium parvum (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.65 Å

Authors

Minasov, G. / Shuvalova, L. / Dubrovska, I. / Winsor, J. / Stam, J. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To Be Published
Title: 2.65 Angstrom Resolution Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with SAH and NAD
Authors: Minasov, G. / Shuvalova, L. / Dubrovska, I. / Winsor, J. / Stam, J. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Feb 15, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 1, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 4, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5utu.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb5utu.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	5utu.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/ut/5utu ftp://data.pdbj.org/pub/pdb/validation_reports/ut/5utu	HTTPS FTP

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Related structure data

Related structure data	5hm8S 5jpi 5jxw 5t8k 5tj9 5tls S: Starting model for refinement
Similar structure data	5tls-d 5hm8-2 5tj9-d 5t8k-d 5jpi-d 5jxw-d 5hm8-1 3r25-5 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
Other databases	TargetTrack: CSGID-IDP95479

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#265 - Jan 2022 Golgi Casein Kinase similarity (1)

Deposited unit

A: Adenosylhomocysteinase

B: Adenosylhomocysteinase

C: Adenosylhomocysteinase

D: Adenosylhomocysteinase

E: Adenosylhomocysteinase

F: Adenosylhomocysteinase

G: Adenosylhomocysteinase

H: Adenosylhomocysteinase

hetero molecules

463 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Adenosylhomocysteinase

B: Adenosylhomocysteinase

C: Adenosylhomocysteinase

D: Adenosylhomocysteinase

hetero molecules

defined by author&software
231 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Adenosylhomocysteinase

F: Adenosylhomocysteinase

G: Adenosylhomocysteinase

H: Adenosylhomocysteinase

hetero molecules

defined by author&software
231 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	107.906, 185.834, 121.619
Angle α, β, γ (deg.)	90.00, 97.98, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

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
1	1	LYS	LYS	TYR	TYR	A	A	2 - 495	5 - 498
2	1	LYS	LYS	TYR	TYR	B	B	2 - 495	5 - 498
1	2	LYS	LYS	TYR	TYR	A	A	2 - 495	5 - 498
2	2	LYS	LYS	TYR	TYR	C	C	2 - 495	5 - 498
1	3	MET	MET	ARG	ARG	A	A	3 - 494	6 - 497
2	3	MET	MET	ARG	ARG	D	D	3 - 494	6 - 497
1	4	LYS	LYS	TYR	TYR	A	A	2 - 495	5 - 498
2	4	LYS	LYS	TYR	TYR	E	E	2 - 495	5 - 498
1	5	MET	MET	ARG	ARG	A	A	3 - 494	6 - 497
2	5	MET	MET	ARG	ARG	F	F	3 - 494	6 - 497
1	6	LYS	LYS	ARG	ARG	A	A	2 - 494	5 - 497
2	6	LYS	LYS	ARG	ARG	G	G	2 - 494	5 - 497
1	7	LYS	LYS	TYR	TYR	A	A	2 - 495	5 - 498
2	7	LYS	LYS	TYR	TYR	H	H	2 - 495	5 - 498
1	8	LYS	LYS	TYR	TYR	B	B	2 - 495	5 - 498
2	8	LYS	LYS	TYR	TYR	C	C	2 - 495	5 - 498
1	9	MET	MET	ARG	ARG	B	B	3 - 494	6 - 497
2	9	MET	MET	ARG	ARG	D	D	3 - 494	6 - 497
1	10	LYS	LYS	TYR	TYR	B	B	2 - 495	5 - 498
2	10	LYS	LYS	TYR	TYR	E	E	2 - 495	5 - 498
1	11	MET	MET	ARG	ARG	B	B	3 - 494	6 - 497
2	11	MET	MET	ARG	ARG	F	F	3 - 494	6 - 497
1	12	LYS	LYS	ARG	ARG	B	B	2 - 494	5 - 497
2	12	LYS	LYS	ARG	ARG	G	G	2 - 494	5 - 497
1	13	LYS	LYS	TYR	TYR	B	B	2 - 495	5 - 498
2	13	LYS	LYS	TYR	TYR	H	H	2 - 495	5 - 498
1	14	MET	MET	TYR	TYR	C	C	3 - 495	6 - 498
2	14	MET	MET	TYR	TYR	D	D	3 - 495	6 - 498
1	15	LYS	LYS	ARG	ARG	C	C	2 - 494	5 - 497
2	15	LYS	LYS	ARG	ARG	E	E	2 - 494	5 - 497
1	16	MET	MET	TYR	TYR	C	C	3 - 495	6 - 498
2	16	MET	MET	TYR	TYR	F	F	3 - 495	6 - 498
1	17	LYS	LYS	TYR	TYR	C	C	2 - 495	5 - 498
2	17	LYS	LYS	TYR	TYR	G	G	2 - 495	5 - 498
1	18	LYS	LYS	TYR	TYR	C	C	2 - 495	5 - 498
2	18	LYS	LYS	TYR	TYR	H	H	2 - 495	5 - 498
1	19	MET	MET	ARG	ARG	D	D	3 - 494	6 - 497
2	19	MET	MET	ARG	ARG	E	E	3 - 494	6 - 497
1	20	MET	MET	TYR	TYR	D	D	3 - 495	6 - 498
2	20	MET	MET	TYR	TYR	F	F	3 - 495	6 - 498
1	21	MET	MET	ARG	ARG	D	D	3 - 494	6 - 497
2	21	MET	MET	ARG	ARG	G	G	3 - 494	6 - 497
1	22	MET	MET	TYR	TYR	D	D	3 - 495	6 - 498
2	22	MET	MET	TYR	TYR	H	H	3 - 495	6 - 498
1	23	MET	MET	ARG	ARG	E	E	3 - 494	6 - 497
2	23	MET	MET	ARG	ARG	F	F	3 - 494	6 - 497
1	24	TYR	TYR	TYR	TYR	E	E	1 - 495	4 - 498
2	24	TYR	TYR	TYR	TYR	G	G	1 - 495	4 - 498
1	25	LYS	LYS	TYR	TYR	E	E	2 - 495	5 - 498
2	25	LYS	LYS	TYR	TYR	H	H	2 - 495	5 - 498
1	26	MET	MET	ARG	ARG	F	F	3 - 494	6 - 497
2	26	MET	MET	ARG	ARG	G	G	3 - 494	6 - 497
1	27	MET	MET	TYR	TYR	F	F	3 - 495	6 - 498
2	27	MET	MET	TYR	TYR	H	H	3 - 495	6 - 498
1	28	LYS	LYS	TYR	TYR	G	G	2 - 495	5 - 498
2	28	LYS	LYS	TYR	TYR	H	H	2 - 495	5 - 498

NCS ensembles :

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Adenosylhomocysteinase Mass: 56200.676 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Cryptosporidium parvum (strain Iowa II) (eukaryote) Strain: Iowa II / Gene: cgd3_80 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21 (DE3) magic / References: UniProt: Q5CPH1, adenosylhomocysteinase

#1: Protein

Adenosylhomocysteinase

Mass: 56200.676 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Cryptosporidium parvum (strain Iowa II) (eukaryote)
Strain: Iowa II / Gene: cgd3_80 / Plasmid: pMCSG53 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21 (DE3) magic / References: UniProt: Q5CPH1, adenosylhomocysteinase

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Non-polymers , 9 types, 989 molecules

#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-SAH / S-ADENOSYL-L-HOMOCYSTEINE Type: L-peptide linking / Mass: 384.411 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₄H₂₀N₆O₅S
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: SO₄
#6: Chemical	ChemComp-P33 / 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL / HEPTAETHYLENE GLYCOL / PEG330 Mass: 326.383 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₄H₃₀O₈ / Comment: precipitant*YM
#7: Chemical	ChemComp-P6G / HEXAETHYLENE GLYCOL / POLYETHYLENE GLYCOL PEG400 Mass: 282.331 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₂H₂₆O₇ / Comment: precipitant*YM
#8: Chemical	ChemComp-ADN / ADENOSINE Mass: 267.241 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₅O₄
#9: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#10: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 931 / 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: 2.69 Å³/Da / Density % sol: 54.4 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: Protein: 9.3 mg/ml, 0.5M Sodium chloride, 0.1M Tris HCl (pH 8.3), 1mM Adenosine, 1mM NAD, 1mM Homocysteine; Screen: Classics II (F6), 0.2M Ammonium sulfate, 0.1M Bis-Tris (pH 5.5), 25% (w/v) PEG 3350.

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Mar 21, 2016 / Details: C(111)
Radiation	Monochromator: beryllium lenses / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97872 Å / Relative weight: 1
Reflection	Resolution: 2.65→30 Å / Num. obs: 137384 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 5.2 % / B_iso Wilson estimate: 58.5 Å² / R_merge(I) obs: 0.099 / R_pim(I) all: 0.047 / R_sym value: 0.099 / Χ²: 1.005 / Net I/σ(I): 16.2
Reflection shell	Resolution: 2.65→2.7 Å / Redundancy: 5.2 % / R_merge(I) obs: 0.646 / Mean I/σ(I) obs: 2.8 / Num. unique obs: 6836 / CC_1/2: 0.843 / R_pim(I) all: 0.307 / R_sym value: 0.646 / Χ²: 0.996 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5HM8

5hm8

Resolution: 2.65→30 Å / Cor.coef. F_o:F_c: 0.957 / Cor.coef. F_o:F_c free: 0.938 / SU B: 19.026 / SU ML: 0.203 / Cross valid method: THROUGHOUT / ESU R Free: 0.275 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20208	6930	5 %	RANDOM
R_work	0.17041	-	-	-
obs	0.172	130306	99.91 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 52.2 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.74 Å²	0 Å²	-0.55 Å²
2-	-	-2.47 Å²	0 Å²
3-	-	-	1.82 Å²

Refinement step

Cycle: 1 / Resolution: 2.65→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	31128	0	837	931	32896

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	32815
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	31015
X-RAY DIFFRACTION	r_angle_refined_deg	1.586	2.001	44347
X-RAY DIFFRACTION	r_angle_other_deg	0.91	3	72180
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	2.643	5	3988
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.326	25.09	1385
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.373	15	6112
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.195	15	147
X-RAY DIFFRACTION	r_chiral_restr	0.089	0.2	5044
X-RAY DIFFRACTION	r_gen_planes_refined	0.023	0.02	35450
X-RAY DIFFRACTION	r_gen_planes_other	0.02	0.02	6223
X-RAY DIFFRACTION	r_nbd_refined
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
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
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
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	1.922	3.26	15934
X-RAY DIFFRACTION	r_mcbond_other	1.921	3.26	15933
X-RAY DIFFRACTION	r_mcangle_it	3.187	4.884	19928
X-RAY DIFFRACTION	r_mcangle_other	3.187	4.885	19929
X-RAY DIFFRACTION	r_scbond_it	2.392	3.637	16881
X-RAY DIFFRACTION	r_scbond_other	2.39	3.637	16881
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	3.796	5.323	24420
X-RAY DIFFRACTION	r_long_range_B_refined	5.86	38.552	37208
X-RAY DIFFRACTION	r_long_range_B_other	5.847	38.497	37090
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 / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	33048	0.06
1	2	B	33048	0.06
2	1	A	32690	0.07
2	2	C	32690	0.07
3	1	A	32638	0.06
3	2	D	32638	0.06
4	1	A	32852	0.06
4	2	E	32852	0.06
5	1	A	32602	0.07
5	2	F	32602	0.07
6	1	A	32922	0.06
6	2	G	32922	0.06
7	1	A	32518	0.06
7	2	H	32518	0.06
8	1	B	32238	0.06
8	2	C	32238	0.06
9	1	B	32264	0.06
9	2	D	32264	0.06
10	1	B	32302	0.07
10	2	E	32302	0.07
11	1	B	32120	0.07
11	2	F	32120	0.07
12	1	B	32150	0.07
12	2	G	32150	0.07
13	1	B	32136	0.05
13	2	H	32136	0.05
14	1	C	31994	0.07
14	2	D	31994	0.07
15	1	C	32294	0.06
15	2	E	32294	0.06
16	1	C	31846	0.07
16	2	F	31846	0.07
17	1	C	32014	0.08
17	2	G	32014	0.08
18	1	C	31880	0.07
18	2	H	31880	0.07
19	1	D	31960	0.07
19	2	E	31960	0.07
20	1	D	32436	0.06
20	2	F	32436	0.06
21	1	D	32078	0.07
21	2	G	32078	0.07
22	1	D	31970	0.06
22	2	H	31970	0.06
23	1	E	32148	0.07
23	2	F	32148	0.07
24	1	E	32562	0.07
24	2	G	32562	0.07
25	1	E	32288	0.06
25	2	H	32288	0.06
26	1	F	32154	0.08
26	2	G	32154	0.08
27	1	F	32100	0.07
27	2	H	32100	0.07
28	1	G	32068	0.07
28	2	H	32068	0.07

LS refinement shell

Resolution: 2.65→2.718 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.3	519	-
R_work	0.249	9488	-
obs	-	-	99.83 %

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	1.0372	-0.4347	-0.3394	2.0892	0.6933	1.5571	-0.0229	-0.1339	-0.165	0.1708	0.0469	-0.1585	0.3608	0.0415	-0.024	0.1821	0.0192	-0.0565	0.0424	-0.0326	0.174	3.3321	-15.1638	-43.2556
2	0.6985	0.0846	-0.3302	3.0496	-0.0058	0.5426	-0.0188	0.0072	-0.1434	-0.2355	-0.0244	0.0531	0.22	-0.0223	0.0432	0.1469	-0.0113	-0.0234	0.04	-0.0434	0.0909	-2.7816	-14.0913	-54.3073
3	1.1648	0.3362	-0.35	1.9724	0.1126	0.9741	0.0705	0.0902	-0.0337	-0.3178	-0.0286	-0.1217	-0.0123	-0.0369	-0.0419	0.1391	-0.0208	-0.0037	0.0839	-0.0686	0.1246	-2.2895	7.8102	-67.0001
4	0.2295	-0.1808	0.2039	1.1829	0.2564	0.6143	0.0285	-0.0368	-0.1484	0.0285	-0.0197	0.0754	0.1141	-0.0414	-0.0088	0.1577	-0.0238	-0.0266	0.1333	-0.0347	0.227	-8.0483	-2.5519	-49.9577
5	2.2092	-0.5982	-0.971	2.4268	1.2677	1.9906	0.1163	0.3572	0.0483	-0.5046	-0.2033	0.5497	-0.1854	-0.4827	0.087	0.2116	0.0703	-0.2788	0.3707	-0.1429	0.4276	-44.7413	17.6983	-71.0035
6	1.8251	-0.0233	0.0797	1.624	0.5236	1.2685	0.033	-0.1043	-0.3119	0.0003	-0.2366	0.6993	0.2172	-0.5816	0.2036	0.0817	-0.1294	-0.0615	0.4509	-0.1575	0.5154	-49.3708	8.7434	-54.6977
7	1.5088	-0.6288	-0.1708	2.0308	0.3521	1.333	-0.0106	-0.0527	-0.0073	0.1306	-0.0019	0.3254	-0.0729	-0.1863	0.0125	0.0626	-0.0209	-0.0169	0.1226	-0.0437	0.1851	-29.825	25.4832	-42.8436
8	0.7803	0.0363	-0.0424	1.1405	0.3603	0.931	-0.0418	0.1578	-0.2167	-0.2564	-0.0643	0.3085	0.1548	-0.1763	0.1061	0.1835	-0.0569	-0.1238	0.1707	-0.1008	0.2566	-28.4937	1.7199	-67.4548
9	1.4266	-0.0493	0.0107	1.5353	-0.1715	1.8601	-0.0035	0.1798	0.2768	-0.32	0.0344	0.1614	-0.2595	-0.1448	-0.0308	0.2115	0.0245	-0.0517	0.0679	-0.0161	0.1689	-22.6478	60.8019	-62.4382
10	0.3567	0.1285	0.1424	1.3652	0.4643	0.6044	0.0166	0.0519	0.0038	-0.2967	0.0346	-0.1157	-0.068	-0.0531	-0.0512	0.1551	-0.036	0.004	0.0651	-0.0335	0.0792	-9.09	38.1532	-64.9318
11	3.3444	0.3223	0.7456	1.5203	0.7621	3.3732	0.0454	0.2653	0.0827	-0.5112	-0.0227	0.1906	-0.167	-0.2055	-0.0227	0.2715	0.0002	-0.0702	0.0688	-0.0057	0.0438	-20.0911	36.0468	-79.7812
12	0.4176	-0.3994	-0.23	1.2259	-0.0298	0.233	-0.0098	-0.0278	0.1255	0.0426	0.0677	-0.1846	-0.0851	0.0402	-0.058	0.2134	-0.0418	-0.01	0.1424	-0.0712	0.2205	-6.0185	50.5653	-47.1873
13	1.298	0.2364	-0.1128	1.6418	0.0967	0.7778	0.0199	-0.1208	0.0147	-0.0384	0.1357	-0.6581	-0.1124	0.2959	-0.1556	0.019	-0.0457	0.0472	0.1959	-0.193	0.475	30.4642	27.5583	-51.1453
14	1.9813	0.181	0.0513	1.2922	0.0292	0.8037	0.0471	-0.2611	0.3559	0.0854	0.0554	-0.3443	-0.0885	0.2831	-0.1026	0.0717	-0.0381	0.0266	0.1925	-0.1891	0.3322	22.6028	34.6679	-44.2543
15	1.2645	0.6499	-0.1599	2.3492	0.4608	0.8306	0.0015	-0.1392	-0.0093	0.0329	0.0775	-0.1378	-0.0006	-0.1048	-0.079	0.0831	-0.0075	-0.0083	0.1033	-0.0671	0.1509	-0.1632	25.8928	-38.1022
16	0.7528	-0.0971	0.0391	0.8756	0.1631	0.4676	-0.0108	0.007	0.1376	-0.1006	0.0896	-0.3832	-0.1449	0.1265	-0.0788	0.0966	-0.0471	0.0566	0.0884	-0.1044	0.2593	12.9464	31.9025	-53.1932
17	1.7462	0.4703	-0.2761	1.6569	-0.6803	1.7276	0.0168	-0.0518	-0.1683	-0.1107	-0.0333	-0.3715	0.1748	0.1776	0.0166	0.1098	0.0372	-0.0337	0.0597	0.0196	0.1596	49.238	-53.756	-105.8832
18	1.0059	0.21	-0.0844	0.9015	-0.4577	0.4657	-0.0194	0.2225	-0.2188	-0.4188	0	-0.104	0.2904	0.0724	0.0195	0.2916	0.0277	0.0062	0.0735	-0.05	0.0722	40.7315	-55.832	-123.2365
19	1.1513	0.4181	0.2651	2.0432	-0.2762	1.1908	-0.024	0.0485	0.0073	-0.3703	-0.0011	-0.2306	0.1303	0.1981	0.0252	0.1838	-0.0151	0.035	0.0738	0.0175	0.0452	43.8705	-29.2646	-128.1437
20	0.1201	-0.287	0.0453	1.0893	-0.1486	0.1008	-0.0071	0.0026	-0.1058	-0.0373	0.0872	0.1353	0.1307	-0.0507	-0.0802	0.2241	-0.0484	-0.0476	0.1249	0.0317	0.175	27.4052	-46.7023	-103.9971
21	1.9277	-0.1579	-0.3891	2.1274	-0.0605	2.8828	0.0102	0.1322	0.0675	-0.3005	0.2186	0.5603	-0.0452	-0.2848	-0.2288	0.1539	-0.0358	-0.1882	0.2024	0.1708	0.3234	-3.1282	-18.8622	-121.3583
22	1.4483	0.1397	0.3636	0.8565	-0.0904	1.0521	0.0497	-0.2033	-0.2077	-0.1124	0.1623	0.4544	0.0779	-0.3937	-0.212	0.0527	-0.0565	-0.0883	0.2378	0.2131	0.3474	-4.6992	-30.9138	-107.5804
23	1.2734	-0.123	-0.0557	1.7968	0.4534	1.472	-0.0202	-0.105	0.0494	0.1541	0.1068	0.1628	0.0455	-0.0754	-0.0865	0.0891	-0.0115	-0.0053	0.0589	0.074	0.1283	15.9105	-21.0544	-95.1817
24	0.9378	-0.1134	-0.1743	0.9894	-0.3217	0.4263	-0.0622	0.1643	-0.1337	-0.2407	0.1276	0.3078	0.1462	-0.064	-0.0655	0.1543	-0.0802	-0.1222	0.0935	0.0683	0.1675	11.8428	-30.4908	-118.4059
25	1.2211	-0.0936	0.1718	1.6596	-0.6596	1.6357	0.0442	-0.1323	0.1713	0.1713	0.0781	0.1341	-0.3306	-0.0331	-0.1223	0.2055	0.0312	0.0271	0.0482	0.0173	0.0915	17.2958	19.2021	-102.4681
26	1.0009	0.1917	0.382	2.7831	-0.2693	0.4086	-0.0577	0.0058	0.0991	-0.0579	0.0419	-0.1998	-0.2071	0.0383	0.0158	0.2566	-0.0419	0.0111	0.1167	0.0299	0.0629	26.2187	17.9604	-111.4334
27	0.9887	0.4634	0.5669	2.144	0.0894	1.2217	0.0348	0.0311	-0.0223	-0.267	0.0311	-0.0112	0.0598	0.0358	-0.0659	0.124	-0.038	-0.026	0.0726	0.0422	0.0388	29.07	-3.9726	-123.6934
28	0.2745	-0.0748	-0.2818	1.0534	-0.2829	0.5932	-0.0109	-0.0293	0.108	0.0766	0.0278	-0.0915	-0.1404	0.024	-0.017	0.1607	-0.0257	-0.0307	0.0676	0.0171	0.1209	30.1014	6.4181	-105.8151
29	2.1749	-0.4312	0.4246	2.2183	-0.7537	2.2776	0.0434	0.2612	0.1195	-0.2191	-0.0714	-0.474	0.0265	0.5729	0.028	0.0242	-0.0162	0.0484	0.2594	0.0325	0.2995	70.5217	-14.3449	-116.1862
30	1.189	0.2455	0.6651	1.3232	0.3028	1.4527	-0.0527	-0.0111	0.138	0.1449	0.0015	-0.4777	-0.1717	0.511	0.0513	0.0759	-0.1135	-0.1207	0.3633	0.0374	0.3528	70.5202	-5.3141	-98.7332
31	0.8727	-0.0614	-0.1767	2.2706	-0.2834	1.2649	-0.0664	-0.1021	-0.0482	0.1972	0.018	-0.2631	0.0641	0.1303	0.0484	0.0736	-0.0235	-0.0773	0.1089	0.0299	0.1164	48.7536	-21.8856	-92.892
32	0.7745	-0.181	-0.0615	0.4675	0.0004	0.6362	-0.0166	0.1709	0.2342	-0.0867	-0.0239	-0.3311	-0.1871	0.2144	0.0405	0.1313	-0.1036	0.0069	0.161	0.0578	0.2852	54.672	1.4468	-116.5003

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 171
2	X-RAY DIFFRACTION	2	A	172 - 263
3	X-RAY DIFFRACTION	3	A	264 - 360
4	X-RAY DIFFRACTION	4	A	361 - 495
5	X-RAY DIFFRACTION	5	B	2 - 122
6	X-RAY DIFFRACTION	6	B	123 - 261
7	X-RAY DIFFRACTION	7	B	262 - 401
8	X-RAY DIFFRACTION	8	B	402 - 495
9	X-RAY DIFFRACTION	9	C	2 - 211
10	X-RAY DIFFRACTION	10	C	212 - 320
11	X-RAY DIFFRACTION	11	C	321 - 401
12	X-RAY DIFFRACTION	12	C	402 - 495
13	X-RAY DIFFRACTION	13	D	3 - 171
14	X-RAY DIFFRACTION	14	D	172 - 263
15	X-RAY DIFFRACTION	15	D	264 - 361
16	X-RAY DIFFRACTION	16	D	362 - 495
17	X-RAY DIFFRACTION	17	E	0 - 133
18	X-RAY DIFFRACTION	18	E	134 - 261
19	X-RAY DIFFRACTION	19	E	262 - 400
20	X-RAY DIFFRACTION	20	E	401 - 495
21	X-RAY DIFFRACTION	21	F	3 - 118
22	X-RAY DIFFRACTION	22	F	119 - 270
23	X-RAY DIFFRACTION	23	F	271 - 380
24	X-RAY DIFFRACTION	24	F	381 - 495
25	X-RAY DIFFRACTION	25	G	1 - 171
26	X-RAY DIFFRACTION	26	G	172 - 263
27	X-RAY DIFFRACTION	27	G	264 - 360
28	X-RAY DIFFRACTION	28	G	361 - 495
29	X-RAY DIFFRACTION	29	H	2 - 119
30	X-RAY DIFFRACTION	30	H	120 - 261
31	X-RAY DIFFRACTION	31	H	262 - 399
32	X-RAY DIFFRACTION	32	H	400 - 495

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