PDB-2vat: Crystal structure of deacetylcephalosporin C acetyltransferase in...

ID or keywords:

Entry

Database: PDB / ID: 2vat

Title

Crystal structure of deacetylcephalosporin C acetyltransferase in complex with coenzyme A

Components

ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

Keywords

TRANSFERASE / ACETYL TRANSFERASE / A/B- HYDROLASE FOLD / ACYLTRANSFERASE / ACETYL COENZYME A / ANTIBIOTIC BIOSYNTHESIS / CEPHALOSPORIN BIOSYNTHESIS

Function / homology

Function and homology information

deacetylcephalosporin-C acetyltransferase / deacetylcephalosporin-C acetyltransferase activity / homoserine metabolic process / homoserine O-acetyltransferase activity / methionine biosynthetic process / antibiotic biosynthetic process
Similarity search - Function

Biological species

ACREMONIUM CHRYSOGENUM (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.2 Å

Authors

Lejon, S. / Ellis, J. / Valegard, K.

Citation

Journal: J.Mol.Biol. / Year: 2008
Title: The Last Step in Cephalosporin C Formation Revealed: Crystal Structures of Deacetylcephalosporin C Acetyltransferase from Acremonium Chrysogenum in Complexes with Reaction Intermediates.
Authors: Lejon, S. / Ellis, J. / Valegard, K.

History

Deposition	Sep 4, 2007	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 23, 2008	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2011	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	Jan 17, 2018	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.4	May 8, 2024	Group: Data collection / Database references / Other Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2vat.cif.gz	848.3 KB	Display	PDBx/mmCIF format
PDB format	pdb2vat.ent.gz	704.3 KB	Display	PDB format
PDBx/mmJSON format	2vat.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	2vat_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	2vat_full_validation.pdf.gz	3.1 MB	Display
Data in XML	2vat_validation.xml.gz	90.8 KB	Display
Data in CIF	2vat_validation.cif.gz	133.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/va/2vat ftp://data.pdbj.org/pub/pdb/validation_reports/va/2vat	HTTPS FTP

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Related structure data

Related structure data	2vavC 2vaxC C: citing same article (ref.)
Similar structure data	2vav-1 2vav-5 2vax-4 2vax-5 2vax-2 2vax-3 2vav-4 2vax-1 2vav-6 6iog-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) 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

2vavC

2vaxC

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	#216 - Dec 2017 Biodegradable Plastic similarity (2) #165 - Sep 2013 Designed Protein Cages similarity (2) #220 - Apr 2018 Dehalogenases similarity (2) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #93 - Sep 2007 Citrate Synthase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #39 - Mar 2003 lac Repressor similarity (1)

Deposited unit

A: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

B: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

C: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

D: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

E: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

F: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

G: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

H: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

I: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

J: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

K: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

L: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

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

1

A: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

I: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

defined by author&software
100 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

E: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

defined by author&software
100 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

D: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

K: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

defined by author&software
100 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

F: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

H: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

defined by author&software
100 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

G: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

L: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

defined by author&software
100 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

C: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

J: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

defined by author&software
100 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	121.959, 109.278, 197.001
Angle α, β, γ (deg.)	90.00, 90.23, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:
NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.9998, -0.009359, -0.01501), (0.009254, -0.9999, 0.007044), (-0.01507, 0.006904, 0.9999)	152.4, 21.19, 1.126
2	given	(-0.7844, 0.1134, -0.6098), (0.0845, 0.9935, 0.0761), (0.6145, 0.008163, -0.7889)	146.4, 0.03458, -20.22
3	given	(0.7874, -0.116, -0.6054), (-0.08718, -0.9932, 0.07694), (-0.6102, -0.007808, -0.7922)	58.8, -24.09, 169.2
4	given	(1, 0.000224, 0.00149), (0.000226, -1, -0.000907), (0.001489, 0.000907, -1)	60.92, 22.17, 98.46
5	given	(-0.5174, 0.487, 0.7037), (0.3435, 0.8713, -0.3504), (-0.7838, 0.06045, -0.6181)	109.6, -8.064, 56.55
6	given	(0.537, 0.481, 0.693), (0.364, -0.8732, 0.3241), (0.761, 0.07818, -0.644)	-9.027, -42.79, 58.66
7	given	(0.5363, -0.4796, -0.6945), (0.3637, 0.8739, -0.3226), (0.7616, -0.07962, 0.6431)	37.05, -52.5, -49.85
8	given	(-0.9999, 0.0103, 0.01302), (0.01022, 0.9999, -0.006346), (-0.01309, -0.006212, -0.9999)	211.7, -0.9462, 100.5
9	given	(-0.7692, -0.1268, -0.6263), (-0.09399, 0.9919, -0.08534), (0.6321, -0.00677, -0.7749)	154.9, 65.11, 42.63
10	given	(-0.7763, 0.1269, 0.6175), (-0.09495, -0.9919, 0.08441), (0.6232, 0.006894, 0.7821)	152.3, -23.86, -70.99
11	given	(-0.5181, -0.4888, -0.7019), (0.342, -0.8706, 0.3538), (-0.784, -0.05677, 0.6182)	220.9, -44.32, 44.42

#1: Protein	ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE / DCPC-ATF / DAC ACETYLTRANSFERASE / DAC-AT / DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE Mass: 49217.633 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ACREMONIUM CHRYSOGENUM (fungus) / Plasmid: PTWIN / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: P39058, deacetylcephalosporin-C acetyltransferase
#2: Chemical	ChemComp-COA / COENZYME A Mass: 767.534 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂₁H₃₆N₇O₁₆P₃S
#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1573 / 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: 52 % / Description: NONE
Crystal grow	Details: 18-19% PEG 4000, 0.1M IMIDAZOLE, 0.5M NACL, 0.2M SODIUM ACETATE

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Data collection

Diffraction

ID	Mean temperature (K)	Crystal-ID
1	100	1
2		1

Diffraction source

Source	Site	Beamline	ID	Wavelength
SYNCHROTRON	ESRF	ID14-1	1	0.934
SYNCHROTRON	MAX II	I911-3	2	0.978

Detector

Type	ID	Detector	Date	Details
ADSC CCD	1	CCD	Apr 22, 2004	TOROIDAL MIRROR
	2

Radiation

ID	Monochromator	Protocol	Monochromatic (M) / Laue (L)	Scattering type	Wavelength-ID
1	DIAMOND (111), GE(220)	SINGLE WAVELENGTH	M	x-ray	1
2			M	x-ray	1

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.934	1
2	0.978	1

Reflection

Resolution: 2.2→60.97 Å / Num. obs: 258318 / % possible obs: 98.6 % / Observed criterion σ(I): 6 / Redundancy: 3.1 % / R_merge(I) obs: 0.09 / Net I/σ(I): 10.6

Reflection shell

Resolution: 2.2→2.32 Å / Redundancy: 2.9 % / R_merge(I) obs: 0.25 / Mean I/σ(I) obs: 3.7 / % possible all: 95.8

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Processing

Software

Name	Version	Classification
MOSFLM		data reduction
SCALA		data scaling
SHELX		phasing
autoSHARP		phasing
REFMAC	5.2.0019	refinement

Refinement

Method to determine structure:

SAD
Starting model: NONE

Resolution: 2.2→122.17 Å / Cor.coef. F_o:F_c: 0.937 / Cor.coef. F_o:F_c free: 0.913 / SU B: 5.616 / SU ML: 0.144 / Cross valid method: THROUGHOUT / ESU R: 0.247 / ESU R Free: 0.19 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES 242-267 ARE DISORDERED. ACETYL MOIETY WAS LEFT UNMODELLED. RESIDUAL DENSITY NEAR SER149, POSSIBLY INDICATING MULTIPLE REACTION ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23	4405	1.7 %	RANDOM
R_work	0.2	-	-	-
obs	0.201	253887	98.5 %	-

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: 24.46 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.86 Å²	0 Å²	-0.09 Å²
2-	-	2.1 Å²	0 Å²
3-	-	-	-1.24 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→122.17 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	32569	0	636	1573	34778

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.019	0.022	34275
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.435	1.96	46567
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.223	5	4170
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.782	22.582	1650
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.607	15	5393
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.729	15	342
X-RAY DIFFRACTION	r_chiral_restr	0.126	0.2	4929
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	26450
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.207	0.2	15329
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.31	0.2	23387
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.173	0.2	1832
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	0.233	0.2	274
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.281	0.2	47
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	1.087	1.5	21221
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.731	2	33347
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.749	3	14840
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	4.321	4.5	13186
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	194	tight positional	0.08	0.05
1	2	B	194	tight positional	0.22	0.05
1	3	C	194	tight positional	0.09	0.05
1	4	D	194	tight positional	0.18	0.05
1	5	E	194	tight positional	0.09	0.05
1	6	F	194	tight positional	0.08	0.05
1	7	G	194	tight positional	0.09	0.05
1	8	H	194	tight positional	0.1	0.05
1	9	I	194	tight positional	0.09	0.05
1	10	J	194	tight positional	0.17	0.05
1	11	K	194	tight positional	0.09	0.05
1	12	L	194	tight positional	0.08	0.05
2	1	A	98	tight positional	0.06	0.05
2	2	B	98	tight positional	0.07	0.05
2	3	C	98	tight positional	0.06	0.05
2	4	D	98	tight positional	0.07	0.05
2	5	E	98	tight positional	0.07	0.05
2	6	F	98	tight positional	0.08	0.05
2	7	G	98	tight positional	0.08	0.05
2	8	H	98	tight positional	0.09	0.05
2	9	I	98	tight positional	0.07	0.05
2	10	J	98	tight positional	0.08	0.05
2	11	K	98	tight positional	0.07	0.05
2	12	L	98	tight positional	0.08	0.05
3	1	A	557	tight positional	0.07	0.05
3	2	B	557	tight positional	0.06	0.05
3	3	C	557	tight positional	0.09	0.05
3	4	D	557	tight positional	0.09	0.05
3	5	E	557	tight positional	0.07	0.05
3	6	F	557	tight positional	0.08	0.05
3	7	G	557	tight positional	0.09	0.05
3	8	H	557	tight positional	0.09	0.05
3	9	I	557	tight positional	0.06	0.05
3	10	J	557	tight positional	0.07	0.05
3	11	K	557	tight positional	0.07	0.05
3	12	L	557	tight positional	0.08	0.05
4	1	A	75	tight positional	0.07	0.05
4	2	B	75	tight positional	0.07	0.05
4	3	C	75	tight positional	0.07	0.05
4	4	D	75	tight positional	0.08	0.05
4	5	E	75	tight positional	0.06	0.05
4	6	F	75	tight positional	0.09	0.05
4	7	G	75	tight positional	0.09	0.05
4	8	H	75	tight positional	0.07	0.05
4	9	I	75	tight positional	0.07	0.05
4	10	J	75	tight positional	0.1	0.05
4	11	K	75	tight positional	0.1	0.05
4	12	L	75	tight positional	0.09	0.05
5	1	A	757	tight positional	0.12	0.05
5	2	B	757	tight positional	0.18	0.05
5	3	C	757	tight positional	0.17	0.05
5	4	D	757	tight positional	0.11	0.05
5	5	E	757	tight positional	0.1	0.05
5	6	F	757	tight positional	0.16	0.05
5	7	G	757	tight positional	0.11	0.05
5	8	H	757	tight positional	0.11	0.05
5	9	I	757	tight positional	0.1	0.05
5	10	J	757	tight positional	0.11	0.05
5	11	K	757	tight positional	0.1	0.05
5	12	L	757	tight positional	0.09	0.05
6	1	A	295	tight positional	0.09	0.05
6	2	B	295	tight positional	0.09	0.05
6	3	C	295	tight positional	0.1	0.05
6	4	D	295	tight positional	0.1	0.05
6	5	E	295	tight positional	0.09	0.05
6	6	F	295	tight positional	0.09	0.05
6	7	G	295	tight positional	0.15	0.05
6	8	H	295	tight positional	0.14	0.05
6	9	I	295	tight positional	0.08	0.05
6	10	J	295	tight positional	0.08	0.05
6	11	K	295	tight positional	0.08	0.05
6	12	L	295	tight positional	0.09	0.05
7	1	A	136	tight positional	0.23	0.05
7	2	B	136	tight positional	0.06	0.05
7	3	C	136	tight positional	0.06	0.05
7	4	D	136	tight positional	0.06	0.05
7	5	E	136	tight positional	0.07	0.05
7	6	F	136	tight positional	0.06	0.05
7	7	G	136	tight positional	0.08	0.05
7	8	H	136	tight positional	0.09	0.05
7	9	I	136	tight positional	0.06	0.05
7	10	J	136	tight positional	0.07	0.05
7	11	K	136	tight positional	0.07	0.05
7	12	L	136	tight positional	0.06	0.05
8	1	A	110	tight positional	0.07	0.05
8	2	B	110	tight positional	0.06	0.05
8	3	C	110	tight positional	0.07	0.05
8	4	D	110	tight positional	0.26	0.05
8	5	E	110	tight positional	0.08	0.05
8	6	F	110	tight positional	0.08	0.05
8	7	G	110	tight positional	0.07	0.05
8	8	H	110	tight positional	0.07	0.05
8	9	I	110	tight positional	0.06	0.05
8	10	J	110	tight positional	0.06	0.05
8	11	K	110	tight positional	0.07	0.05
8	12	L	110	tight positional	0.07	0.05
9	1	A	97	tight positional	0.09	0.05
9	2	B	97	tight positional	0.06	0.05
9	3	C	97	tight positional	0.08	0.05
9	4	D	97	tight positional	0.07	0.05
9	5	E	97	tight positional	0.09	0.05
9	6	F	97	tight positional	0.08	0.05
9	7	G	97	tight positional	0.08	0.05
9	8	H	97	tight positional	0.07	0.05
9	9	I	97	tight positional	0.06	0.05
9	10	J	97	tight positional	0.06	0.05
9	11	K	97	tight positional	0.07	0.05
9	12	L	97	tight positional	0.08	0.05
10	1	A	163	tight positional	0.07	0.05
10	2	B	163	tight positional	0.23	0.05
10	3	C	163	tight positional	0.21	0.05
10	4	D	163	tight positional	0.07	0.05
10	5	E	163	tight positional	0.07	0.05
10	6	F	163	tight positional	0.07	0.05
10	7	G	163	tight positional	0.07	0.05
10	8	H	163	tight positional	0.07	0.05
10	9	I	163	tight positional	0.08	0.05
10	10	J	163	tight positional	0.08	0.05
10	11	K	163	tight positional	0.09	0.05
10	12	L	163	tight positional	0.07	0.05
1	1	A	194	tight thermal	0.46	0.5
1	2	B	194	tight thermal	0.48	0.5
1	3	C	194	tight thermal	0.25	0.5
1	4	D	194	tight thermal	0.26	0.5
1	5	E	194	tight thermal	0.47	0.5
1	6	F	194	tight thermal	0.4	0.5
1	7	G	194	tight thermal	0.23	0.5
1	8	H	194	tight thermal	0.24	0.5
1	9	I	194	tight thermal	0.49	0.5
1	10	J	194	tight thermal	0.67	0.5
1	11	K	194	tight thermal	0.63	0.5
1	12	L	194	tight thermal	0.4	0.5
2	1	A	98	tight thermal	0.34	0.5
2	2	B	98	tight thermal	0.35	0.5
2	3	C	98	tight thermal	0.38	0.5
2	4	D	98	tight thermal	0.38	0.5
2	5	E	98	tight thermal	0.31	0.5
2	6	F	98	tight thermal	0.32	0.5
2	7	G	98	tight thermal	0.36	0.5
2	8	H	98	tight thermal	0.33	0.5
2	9	I	98	tight thermal	0.37	0.5
2	10	J	98	tight thermal	0.72	0.5
2	11	K	98	tight thermal	0.66	0.5
2	12	L	98	tight thermal	0.31	0.5
3	1	A	557	tight thermal	0.34	0.5
3	2	B	557	tight thermal	0.41	0.5
3	3	C	557	tight thermal	0.36	0.5
3	4	D	557	tight thermal	0.33	0.5
3	5	E	557	tight thermal	0.35	0.5
3	6	F	557	tight thermal	0.33	0.5
3	7	G	557	tight thermal	0.29	0.5
3	8	H	557	tight thermal	0.31	0.5
3	9	I	557	tight thermal	0.4	0.5
3	10	J	557	tight thermal	0.7	0.5
3	11	K	557	tight thermal	0.65	0.5
3	12	L	557	tight thermal	0.33	0.5
4	1	A	75	tight thermal	0.38	0.5
4	2	B	75	tight thermal	0.55	0.5
4	3	C	75	tight thermal	0.35	0.5
4	4	D	75	tight thermal	0.34	0.5
4	5	E	75	tight thermal	0.36	0.5
4	6	F	75	tight thermal	0.29	0.5
4	7	G	75	tight thermal	0.3	0.5
4	8	H	75	tight thermal	0.29	0.5
4	9	I	75	tight thermal	0.51	0.5
4	10	J	75	tight thermal	0.75	0.5
4	11	K	75	tight thermal	0.71	0.5
4	12	L	75	tight thermal	0.32	0.5
5	1	A	757	tight thermal	0.37	0.5
5	2	B	757	tight thermal	0.36	0.5
5	3	C	757	tight thermal	0.28	0.5
5	4	D	757	tight thermal	0.28	0.5
5	5	E	757	tight thermal	0.35	0.5
5	6	F	757	tight thermal	0.28	0.5
5	7	G	757	tight thermal	0.27	0.5
5	8	H	757	tight thermal	0.27	0.5
5	9	I	757	tight thermal	0.37	0.5
5	10	J	757	tight thermal	0.49	0.5
5	11	K	757	tight thermal	0.47	0.5
5	12	L	757	tight thermal	0.29	0.5
6	1	A	295	tight thermal	0.39	0.5
6	2	B	295	tight thermal	0.38	0.5
6	3	C	295	tight thermal	0.3	0.5
6	4	D	295	tight thermal	0.3	0.5
6	5	E	295	tight thermal	0.39	0.5
6	6	F	295	tight thermal	0.32	0.5
6	7	G	295	tight thermal	0.26	0.5
6	8	H	295	tight thermal	0.27	0.5
6	9	I	295	tight thermal	0.43	0.5
6	10	J	295	tight thermal	0.51	0.5
6	11	K	295	tight thermal	0.51	0.5
6	12	L	295	tight thermal	0.36	0.5
7	1	A	136	tight thermal	0.26	0.5
7	2	B	136	tight thermal	0.31	0.5
7	3	C	136	tight thermal	0.26	0.5
7	4	D	136	tight thermal	0.21	0.5
7	5	E	136	tight thermal	0.27	0.5
7	6	F	136	tight thermal	0.2	0.5
7	7	G	136	tight thermal	0.22	0.5
7	8	H	136	tight thermal	0.26	0.5
7	9	I	136	tight thermal	0.31	0.5
7	10	J	136	tight thermal	0.44	0.5
7	11	K	136	tight thermal	0.42	0.5
7	12	L	136	tight thermal	0.24	0.5
8	1	A	110	tight thermal	0.29	0.5
8	2	B	110	tight thermal	0.27	0.5
8	3	C	110	tight thermal	0.27	0.5
8	4	D	110	tight thermal	0.27	0.5
8	5	E	110	tight thermal	0.33	0.5
8	6	F	110	tight thermal	0.25	0.5
8	7	G	110	tight thermal	0.26	0.5
8	8	H	110	tight thermal	0.26	0.5
8	9	I	110	tight thermal	0.29	0.5
8	10	J	110	tight thermal	0.41	0.5
8	11	K	110	tight thermal	0.4	0.5
8	12	L	110	tight thermal	0.26	0.5
9	1	A	97	tight thermal	0.25	0.5
9	2	B	97	tight thermal	0.29	0.5
9	3	C	97	tight thermal	0.25	0.5
9	4	D	97	tight thermal	0.23	0.5
9	5	E	97	tight thermal	0.26	0.5
9	6	F	97	tight thermal	0.2	0.5
9	7	G	97	tight thermal	0.21	0.5
9	8	H	97	tight thermal	0.22	0.5
9	9	I	97	tight thermal	0.24	0.5
9	10	J	97	tight thermal	0.33	0.5
9	11	K	97	tight thermal	0.34	0.5
9	12	L	97	tight thermal	0.22	0.5
10	1	A	163	tight thermal	0.22	0.5
10	2	B	163	tight thermal	0.37	0.5
10	3	C	163	tight thermal	0.27	0.5
10	4	D	163	tight thermal	0.24	0.5
10	5	E	163	tight thermal	0.22	0.5
10	6	F	163	tight thermal	0.24	0.5
10	7	G	163	tight thermal	0.23	0.5
10	8	H	163	tight thermal	0.24	0.5
10	9	I	163	tight thermal	0.35	0.5
10	10	J	163	tight thermal	0.45	0.5
10	11	K	163	tight thermal	0.49	0.5
10	12	L	163	tight thermal	0.21	0.5

LS refinement shell

Resolution: 2.2→2.26 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.308	321
R_work	0.243	18133

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