PDB-3mx4: DNA binding and cleavage by the GIY-YIG endonuclease R.Eco29KI in...

ID or keywords:

Entry

Database: PDB / ID: 3mx4

Title

DNA binding and cleavage by the GIY-YIG endonuclease R.Eco29KI inactive variant E142Q

Components

DNA (5'-D(P*CP*GP*GP*GP*AP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*GP*CP*CP*GP*C)-3')
DNA (5'-D(P*GP*CP*GP*GP*CP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*TP*CP*CP*CP*G)-3')
Eco29kIR

Keywords

HYDROLASE/DNA / type II restriction endonuclease / GIY-YIG endonuclease / DNA-bound / HYDROLASE-DNA complex / Inactive variant E142Q

Function / homology

Restriction endonuclease, type II, Eco29kI / Eco29kI restriction endonuclease / identical protein binding / DNA / DNA (> 10) / Eco29kIR

Function and homology information

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Mak, A.N.S. / Lambert, A.R. / Stoddard, B.L.

Citation

Journal: Structure / Year: 2010
Title: Folding, DNA Recognition, and Function of GIY-YIG Endonucleases: Crystal Structures of R.Eco29kI.
Authors: Mak, A.N. / Lambert, A.R. / Stoddard, B.L.

History

Deposition	May 6, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 8, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Feb 21, 2024	Group: Data collection / Database references Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details
Revision 1.3	Apr 3, 2024	Group: Refinement description / Category: pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3mx4.cif.gz	878.9 KB	Display	PDBx/mmCIF format
PDB format	pdb3mx4.ent.gz	714.9 KB	Display	PDB format
PDBx/mmJSON format	3mx4.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3mx4_validation.pdf.gz	583.6 KB	Display	wwPDB validaton report
Full document	3mx4_full_validation.pdf.gz	672.4 KB	Display
Data in XML	3mx4_validation.xml.gz	77.2 KB	Display
Data in CIF	3mx4_validation.cif.gz	106.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mx/3mx4 ftp://data.pdbj.org/pub/pdb/validation_reports/mx/3mx4	HTTPS FTP

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Related structure data

Related structure data	3mx1C 3nicC C: citing same article (ref.)
Similar structure data	3nic-2 3nic-3 3nic-4 4f30-d 1dnw-3 6ei3-d 1hzw-d 4ubk-d 6y08-d 1e6x-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

3mx1C

3nicC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
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PDB pages

PDBj /

wwPDB /

NCBI

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similarity (1)
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similarity (1)
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similarity (1)
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Deposited unit

A: Eco29kIR

B: Eco29kIR

C: Eco29kIR

D: Eco29kIR

E: Eco29kIR

F: Eco29kIR

G: Eco29kIR

H: Eco29kIR

I: DNA (5'-D(P*CP*GP*GP*GP*AP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*GP*CP*CP*GP*C)-3')

J: DNA (5'-D(P*GP*CP*GP*GP*CP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*TP*CP*CP*CP*G)-3')

K: DNA (5'-D(P*CP*GP*GP*GP*AP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*GP*CP*CP*GP*C)-3')

L: DNA (5'-D(P*GP*CP*GP*GP*CP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*TP*CP*CP*CP*G)-3')

M: DNA (5'-D(P*CP*GP*GP*GP*AP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*GP*CP*CP*GP*C)-3')

N: DNA (5'-D(P*GP*CP*GP*GP*CP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*TP*CP*CP*CP*G)-3')

O: DNA (5'-D(P*CP*GP*GP*GP*AP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*GP*CP*CP*GP*C)-3')

P: DNA (5'-D(P*GP*CP*GP*GP*CP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*TP*CP*CP*CP*G)-3')

269 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Eco29kIR

H: Eco29kIR

K: DNA (5'-D(P*CP*GP*GP*GP*AP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*GP*CP*CP*GP*C)-3')

L: DNA (5'-D(P*GP*CP*GP*GP*CP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*TP*CP*CP*CP*G)-3')

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

2

B: Eco29kIR

E: Eco29kIR

O: DNA (5'-D(P*CP*GP*GP*GP*AP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*GP*CP*CP*GP*C)-3')

P: DNA (5'-D(P*GP*CP*GP*GP*CP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*TP*CP*CP*CP*G)-3')

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

3

C: Eco29kIR

G: Eco29kIR

M: DNA (5'-D(P*CP*GP*GP*GP*AP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*GP*CP*CP*GP*C)-3')

N: DNA (5'-D(P*GP*CP*GP*GP*CP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*TP*CP*CP*CP*G)-3')

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

4

D: Eco29kIR

F: Eco29kIR

I: DNA (5'-D(P*CP*GP*GP*GP*AP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*GP*CP*CP*GP*C)-3')

J: DNA (5'-D(P*GP*CP*GP*GP*CP*GP*GP*CP*CP*CP*GP*CP*GP*GP*GP*CP*CP*TP*CP*CP*CP*G)-3')

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

Unit cell

Length a, b, c (Å)	99.855, 101.463, 144.403
Angle α, β, γ (deg.)	90.00, 110.19, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS ensembles :

#1: Protein	Eco29kIR / Restriction endonuclease Mass: 26809.012 Da / Num. of mol.: 8 / Mutation: L69K, E142Q Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: eco29kIR / Plasmid: pET-15HE / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)/pLysS References: UniProt: Q46944, type II site-specific deoxyribonuclease
#2: DNA chain	DNA (5'-D(PCPGPGPGPAPGPGPCPCPCPGPCPGPGPGPCPCPGPCPCPGPC)-3') Mass: 6781.331 Da / Num. of mol.: 4 / Source method: obtained synthetically
#3: DNA chain	DNA (5'-D(PGPCPGPGPCPGPGPCPCPCPGPCPGPGPGPCPCPTPCPCPCPG)-3') Mass: 6732.292 Da / Num. of mol.: 4 / Source method: obtained synthetically
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 493 / 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: 2.56 Å³/Da / Density % sol: 51.89 %

Crystal grow

Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 0.1M HEPES sodium, 0.8M sodium phosphate monobasic, 0.8M potassium phosphate monobasic, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Components of the solutions

ID	Name	Crystal-ID	Sol-ID
1	HEPES sodium	1	1
2	sodium phosphate monobasic	1	1
3	potassium phosphate monobasic	1	1
4	HEPES sodium	1	2
5	sodium phosphate monobasic	1	2
6	potassium phosphate monobasic	1	2

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Data collection

Diffraction	Mean temperature: 170 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
Detector	Type: RIGAKU SATURN 944 / Detector: CCD / Date: Apr 20, 2010
Radiation	Monochromator: single crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.5→135.53 Å / Num. all: 93336 / Num. obs: 88621 / % possible obs: 99.5 % / Redundancy: 6.6 % / R_merge(I) obs: 0.064 / Net I/σ(I): 19.31
Reflection shell	Resolution: 2.5→2.59 Å / Redundancy: 6.5 % / R_merge(I) obs: 0.264 / Mean I/σ(I) obs: 6.35 / % possible all: 100

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Processing

Software

Name	Version	Classification
CrystalClear		data collection
PHASER		phasing
REFMAC	5.5.0088	refinement
HKL-2000		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: Apo R.Eco29KI

Resolution: 2.5→50 Å / Cor.coef. F_o:F_c: 0.949 / Cor.coef. F_o:F_c free: 0.913 / SU B: 21.059 / SU ML: 0.214 / Cross valid method: THROUGHOUT / ESU R: 0.514 / ESU R Free: 0.309 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.27368	4677	5 %	RANDOM
R_work	0.21089	-	-	-
obs	0.21408	88621	99.5 %	-
all	-	93336	-	-

Solvent computation

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

Displacement parameters

B_iso mean: 56.567 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.99 Å²	-0 Å²	3.36 Å²
2-	-	-2.49 Å²	-0 Å²
3-	-	-	5.8 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13305	3608	0	493	17406

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.019	0.021	17739
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	2.101	2.195	24785
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.39	5	1672
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.779	22.464	686
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	20.84	15	2064
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.765	15	113
X-RAY DIFFRACTION	r_chiral_restr	0.132	0.2	2584
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.021	12709
X-RAY DIFFRACTION	r_gen_planes_other
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	0.897	1.5	8325
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.69	2	13288
X-RAY DIFFRACTION	r_scbond_it	2.161	3	9414
X-RAY DIFFRACTION	r_scangle_it	3.251	4.5	11497
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	789	medium positional	0.37	0.5
1	2	B	789	medium positional	0.38	0.5
1	3	C	789	medium positional	0.38	0.5
1	4	D	789	medium positional	0.4	0.5
1	5	E	789	medium positional	0.41	0.5
1	6	F	789	medium positional	0.43	0.5
1	7	G	789	medium positional	0.44	0.5
1	8	H	789	medium positional	0.36	0.5
2	1	B	789	medium positional	0.38	0.5
2	2	A	789	medium positional	0.37	0.5
2	3	C	789	medium positional	0.38	0.5
2	4	D	789	medium positional	0.4	0.5
2	5	E	789	medium positional	0.41	0.5
2	6	F	789	medium positional	0.43	0.5
2	7	G	789	medium positional	0.44	0.5
2	8	H	789	medium positional	0.36	0.5
3	1	C	789	medium positional	0.38	0.5
3	2	A	789	medium positional	0.37	0.5
3	3	B	789	medium positional	0.38	0.5
3	4	D	789	medium positional	0.4	0.5
3	5	E	789	medium positional	0.41	0.5
3	6	F	789	medium positional	0.43	0.5
3	7	G	789	medium positional	0.44	0.5
3	8	H	789	medium positional	0.36	0.5
4	1	D	789	medium positional	0.4	0.5
4	2	A	789	medium positional	0.37	0.5
4	3	B	789	medium positional	0.38	0.5
4	4	C	789	medium positional	0.38	0.5
4	5	E	789	medium positional	0.41	0.5
4	6	F	789	medium positional	0.43	0.5
4	7	G	789	medium positional	0.44	0.5
4	8	H	789	medium positional	0.36	0.5
5	1	E	789	medium positional	0.41	0.5
5	2	A	789	medium positional	0.37	0.5
5	3	B	789	medium positional	0.38	0.5
5	4	C	789	medium positional	0.38	0.5
5	5	D	789	medium positional	0.4	0.5
5	6	F	789	medium positional	0.43	0.5
5	7	G	789	medium positional	0.44	0.5
5	8	H	789	medium positional	0.36	0.5
6	1	F	789	medium positional	0.43	0.5
6	2	A	789	medium positional	0.37	0.5
6	3	B	789	medium positional	0.38	0.5
6	4	C	789	medium positional	0.38	0.5
6	5	D	789	medium positional	0.4	0.5
6	6	E	789	medium positional	0.41	0.5
6	7	G	789	medium positional	0.44	0.5
6	8	H	789	medium positional	0.36	0.5
7	1	G	789	medium positional	0.44	0.5
7	2	A	789	medium positional	0.37	0.5
7	3	B	789	medium positional	0.38	0.5
7	4	C	789	medium positional	0.38	0.5
7	5	D	789	medium positional	0.4	0.5
7	6	E	789	medium positional	0.41	0.5
7	7	F	789	medium positional	0.43	0.5
7	8	H	789	medium positional	0.36	0.5
8	1	H	789	medium positional	0.36	0.5
8	2	A	789	medium positional	0.37	0.5
8	3	B	789	medium positional	0.38	0.5
8	4	C	789	medium positional	0.38	0.5
8	5	D	789	medium positional	0.4	0.5
8	6	E	789	medium positional	0.41	0.5
8	7	F	789	medium positional	0.43	0.5
8	8	G	789	medium positional	0.44	0.5
9	1	M	453	medium positional	0.5	0.5
9	2	I	453	medium positional	0.68	0.5
9	3	K	453	medium positional	0.46	0.5
9	4	O	453	medium positional	0.56	0.5
10	1	I	453	medium positional	0.68	0.5
10	2	M	453	medium positional	0.5	0.5
10	3	K	453	medium positional	0.46	0.5
10	4	O	453	medium positional	0.56	0.5
11	1	K	453	medium positional	0.46	0.5
11	2	M	453	medium positional	0.5	0.5
11	3	I	453	medium positional	0.68	0.5
11	4	O	453	medium positional	0.56	0.5
12	1	O	453	medium positional	0.56	0.5
12	2	M	453	medium positional	0.5	0.5
12	3	I	453	medium positional	0.68	0.5
12	4	K	453	medium positional	0.46	0.5
13	1	N	449	medium positional	0.78	0.5
13	2	J	449	medium positional	0.53	0.5
13	3	L	449	medium positional	0.57	0.5
13	4	P	449	medium positional	0.6	0.5
14	1	J	449	medium positional	0.53	0.5
14	2	N	449	medium positional	0.78	0.5
14	3	L	449	medium positional	0.57	0.5
14	4	P	449	medium positional	0.6	0.5
15	1	L	449	medium positional	0.57	0.5
15	2	N	449	medium positional	0.78	0.5
15	3	J	449	medium positional	0.53	0.5
15	4	P	449	medium positional	0.6	0.5
16	1	P	449	medium positional	0.6	0.5
16	4	N	449	medium positional	0.53	0.5
16	2	J	449	medium positional	0.57	0.5
16	3	L	449	medium positional	0.78	0.5
1	1	A	789	medium thermal	0.29	2
1	2	B	789	medium thermal	0.29	2
1	3	C	789	medium thermal	0.22	2
1	4	D	789	medium thermal	0.22	2
1	5	E	789	medium thermal	0.25	2
1	6	F	789	medium thermal	0.26	2
1	7	G	789	medium thermal	0.28	2
1	8	H	789	medium thermal	0.22	2
2	1	B	789	medium thermal	0.29	2
2	2	A	789	medium thermal	0.29	2
2	3	C	789	medium thermal	0.22	2
2	4	D	789	medium thermal	0.22	2
2	5	E	789	medium thermal	0.25	2
2	6	F	789	medium thermal	0.26	2
2	7	G	789	medium thermal	0.28	2
2	8	H	789	medium thermal	0.22	2
3	1	C	789	medium thermal	0.22	2
3	2	A	789	medium thermal	0.29	2
3	3	B	789	medium thermal	0.29	2
3	4	D	789	medium thermal	0.22	2
3	5	E	789	medium thermal	0.25	2
3	6	F	789	medium thermal	0.26	2
3	7	G	789	medium thermal	0.28	2
3	8	H	789	medium thermal	0.22	2
4	1	D	789	medium thermal	0.22	2
4	2	A	789	medium thermal	0.29	2
4	3	B	789	medium thermal	0.29	2
4	4	C	789	medium thermal	0.22	2
4	5	E	789	medium thermal	0.25	2
4	6	F	789	medium thermal	0.26	2
4	7	G	789	medium thermal	0.28	2
4	8	H	789	medium thermal	0.22	2
5	1	E	789	medium thermal	0.25	2
5	2	A	789	medium thermal	0.29	2
5	3	B	789	medium thermal	0.29	2
5	4	C	789	medium thermal	0.22	2
5	5	D	789	medium thermal	0.22	2
5	6	F	789	medium thermal	0.26	2
5	7	G	789	medium thermal	0.28	2
5	8	H	789	medium thermal	0.22	2
6	1	F	789	medium thermal	0.26	2
6	2	A	789	medium thermal	0.29	2
6	3	B	789	medium thermal	0.29	2
6	4	C	789	medium thermal	0.22	2
6	5	D	789	medium thermal	0.22	2
6	6	E	789	medium thermal	0.25	2
6	7	G	789	medium thermal	0.28	2
6	8	H	789	medium thermal	0.22	2
7	1	G	789	medium thermal	0.28	2
7	2	A	789	medium thermal	0.29	2
7	3	B	789	medium thermal	0.29	2
7	4	C	789	medium thermal	0.22	2
7	5	D	789	medium thermal	0.22	2
7	6	E	789	medium thermal	0.25	2
7	7	F	789	medium thermal	0.26	2
7	8	H	789	medium thermal	0.22	2
8	1	H	789	medium thermal	0.22	2
8	2	A	789	medium thermal	0.29	2
8	3	B	789	medium thermal	0.29	2
8	4	C	789	medium thermal	0.22	2
8	5	D	789	medium thermal	0.22	2
8	6	E	789	medium thermal	0.25	2
8	7	F	789	medium thermal	0.26	2
8	8	G	789	medium thermal	0.28	2
9	1	M	453	medium thermal	0.47	2
9	2	I	453	medium thermal	0.47	2
9	3	K	453	medium thermal	0.42	2
9	4	O	453	medium thermal	0.48	2
10	1	I	453	medium thermal	0.47	2
10	2	M	453	medium thermal	0.47	2
10	3	K	453	medium thermal	0.42	2
10	4	O	453	medium thermal	0.48	2
11	1	K	453	medium thermal	0.42	2
11	2	M	453	medium thermal	0.47	2
11	3	I	453	medium thermal	0.47	2
11	4	O	453	medium thermal	0.48	2
12	1	O	453	medium thermal	0.48	2
12	2	M	453	medium thermal	0.47	2
12	3	I	453	medium thermal	0.47	2
12	4	K	453	medium thermal	0.42	2
13	1	N	449	medium thermal	0.52	2
13	2	J	449	medium thermal	0.43	2
13	3	L	449	medium thermal	0.46	2
13	4	P	449	medium thermal	0.51	2
14	1	J	449	medium thermal	0.43	2
14	2	N	449	medium thermal	0.52	2
14	3	L	449	medium thermal	0.46	2
14	4	P	449	medium thermal	0.51	2
15	1	L	449	medium thermal	0.46	2
15	2	N	449	medium thermal	0.52	2
15	3	J	449	medium thermal	0.43	2
15	4	P	449	medium thermal	0.51	2
16	1	P	449	medium thermal	0.51	2
16	4	N	449	medium thermal	0.43	2
16	2	J	449	medium thermal	0.46	2
16	3	L	449	medium thermal	0.52	2

LS refinement shell

Resolution: 2.5→2.565 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.377	325	-
R_work	0.291	6495	-
obs	-	-	98.67 %

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	2.6646	0.6726	0.585	2.231	-0.0994	0.7216	-0.0454	0.1529	0.1171	-0.126	0.0594	0.1535	-0.0152	-0.0201	-0.014	0.0961	0.013	0.0434	0.0803	0.0053	0.1317	17.8536	25.2672	60.6039
2	2.5845	-0.3757	0.4246	1.8221	0.2209	0.7916	0.0031	-0.1652	0.1208	0.1088	0.0063	-0.177	0.0081	0.0158	-0.0093	0.0828	-0.0194	0.0249	0.1286	-0.0026	0.1059	6.8593	-0.2489	7.0507
3	3.2567	-0.4022	-0.0827	2.822	0.0887	1.4751	0.0303	0.4205	0.0529	-0.3282	-0.1121	0.4901	-0.09	-0.2331	0.0818	0.1369	0.0576	-0.0546	0.2346	-0.0679	0.2568	-34.0228	-2.2317	62.7255
4	3.4049	0.1742	-0.0368	2.0938	0.0271	1.5281	-0.075	0.1429	0.2589	-0.3039	-0.0047	0.3222	-0.0353	-0.2738	0.0797	0.135	0.0466	-0.0182	0.2422	-0.0845	0.2876	-59.5396	23.1078	-4.3464
5	2.2848	-0.8197	0.0162	3.0514	0.1142	1.3262	0.1003	0.2276	-0.0281	-0.4402	-0.0007	0.1044	-0.0123	-0.1067	-0.0997	0.1659	-0.0176	0.0155	0.1797	-0.0178	0.0788	-9.1109	-2.5572	-10.1113
6	3.8675	-0.1274	0.0829	1.5673	0.1021	0.781	-0.07	-0.4511	0.1086	0.0952	0.0438	0.1435	-0.1106	-0.0142	0.0262	0.1004	0.0458	0.0396	0.1801	-0.0039	0.1885	-36.1805	21.2203	4.9928
7	4.2294	-0.4689	0.1181	1.6222	0.0674	0.781	-0.1125	-0.226	0.0932	0.0989	0.0074	0.0578	-0.1115	-0.0059	0.1051	0.1188	0.0212	0.01	0.074	0.0075	0.1514	-11.457	-4.242	72.3248
8	2.0538	1.1236	0.1232	3.3211	-0.0894	1.0808	0.216	-0.1614	-0.0275	0.6944	-0.0563	0.0289	-0.1096	0.1213	-0.1596	0.3076	0.0258	0.0397	0.1739	0.0198	0.1904	34.4747	22.5678	77.7804
9	6.4966	-0.7144	0.7256	4.9073	2.2234	4.3004	-0.0611	0.2236	-0.1074	-0.6357	0.0585	-0.0534	-0.0996	0.0675	0.0026	0.1719	0.0038	0.0903	0.0951	0.0542	0.2011	-48.7651	12.1873	-0.5053
10	4.9377	0.1969	-0.5323	4.7496	-0.956	5.6371	0.0062	-0.2747	-0.215	0.0031	0.0199	0.1164	0.2901	0.0654	-0.0261	0.068	0.0309	0.0715	0.1724	0.0181	0.2113	-49.6756	12.2899	0.3585
11	5.0701	0.8755	0.283	5.1079	-1.1805	6.6794	-0.0882	-0.1184	0.3066	0.0479	0.0269	0.0201	0.2005	0.3389	0.0613	0.1579	0.0315	-0.0037	0.0251	-0.0031	0.2202	24.4299	13.8781	68.307
12	7.7263	-2.1243	-2.8466	5.3427	3.2258	7.9562	0.0093	0.274	0.6375	0.2516	-0.0431	-0.3439	0.0753	-0.0832	0.0338	0.1223	0.0001	-0.0245	0.01	0.0196	0.3277	26.0917	13.8805	67.5059
13	4.9988	0.4387	1.2491	4.1461	-1.3659	3.5122	-0.0098	0.0342	-0.2351	0.0949	-0.0507	0.2284	0.0465	-0.1292	0.0604	0.1524	0.0173	0.0575	0.0736	-0.0598	0.2028	-24.8044	-13.115	67.3427
14	5.2491	-0.3679	-0.6555	5.3015	1.5551	4.6012	0.0719	0.3511	-0.3349	-0.5991	0.0498	0.0227	0.0454	-0.0857	-0.1217	0.1053	0.0092	0.0023	0.0715	-0.0148	0.1806	-23.9034	-13.2225	66.2965
15	5.6658	0.6518	-1.3658	3.8678	-1.6118	6.2762	-0.1859	-0.1061	0.1164	-0.1503	-0.1098	0.0204	-0.0794	0.166	0.2957	0.1233	-0.0168	-0.0096	0.078	0.0072	0.1948	-0.9692	-11.3809	-0.6564
16	4.3436	-0.8541	-1.7381	3.8228	0.8539	9.8943	-0.1647	0.2489	0.204	0.0097	-0.1374	-0.0782	-0.135	-0.555	0.302	0.1525	-0.0227	-0.0447	0.0613	-0.0515	0.2084	0.6908	-11.3465	-1.5215

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	-10 - 9999
2	X-RAY DIFFRACTION	2	B	-10 - 9999
3	X-RAY DIFFRACTION	3	C	-10 - 9999
4	X-RAY DIFFRACTION	4	D	-10 - 9999
5	X-RAY DIFFRACTION	5	E	-10 - 9999
6	X-RAY DIFFRACTION	6	F	-10 - 9999
7	X-RAY DIFFRACTION	7	G	-10 - 9999
8	X-RAY DIFFRACTION	8	H	-10 - 9999
9	X-RAY DIFFRACTION	9	I	-10 - 9999
10	X-RAY DIFFRACTION	10	J	-10 - 9999
11	X-RAY DIFFRACTION	11	K	-10 - 9999
12	X-RAY DIFFRACTION	12	L	-10 - 9999
13	X-RAY DIFFRACTION	13	M	-10 - 9999
14	X-RAY DIFFRACTION	14	N	-10 - 9999
15	X-RAY DIFFRACTION	15	O	-10 - 9999
16	X-RAY DIFFRACTION	16	P	-10 - 9999

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