PDB-7xif: Crystal structure of the aminopropyltransferase, SpeE from hypert...

ID or keywords:

Entry

Database: PDB / ID: 7xif

Title

Crystal structure of the aminopropyltransferase, SpeE from hyperthermophilic crenarchaeon, Pyrobaculum calidifontis in complex with 5'-methylthioadenosine (MTA) alone or together with spermidine or thermospermine

Components

Polyamine aminopropyltransferase

Keywords

TRANSFERASE / POLYAMINE BIOSYNTHESIS

Function / homology

Function and homology information

thermospermine synthase activity / spermidine synthase / spermidine synthase activity / spermidine biosynthetic process / cytoplasm
Similarity search - Function

Biological species

Pyrobaculum calidifontis (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.14 Å

Authors

Mizohata, E. / Yasuda, Y.

Funding support

Japan, 3items

Organization	Grant number	Country
Japan Science and Technology	JPMJPR17GB	Japan
Ministry of Education, Culture, Sports, Science and Technology (Japan)	19H05780	Japan
New Energy and Industrial Technology Development Organization (NEDO)	JPNP18016	Japan

Citation

Journal: Catalysts / Year: 2022
Title: Substrate Specificity of an Aminopropyltransferase and the Biosynthesis Pathway of Polyamines in the Hyperthermophilic Crenarchaeon Pyrobaculum calidifontis.
Authors: Fukuda, W. / Osaki, M. / Yasuda, Y. / Hidese, R. / Higuchi, T. / Umezawa, N. / Fujiwara, S. / Mizohata, E.

History

Deposition	Apr 13, 2022	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jun 15, 2022	Provider: repository / Type: Initial release
Revision 1.1	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._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	7xif.cif.gz	707.3 KB	Display	PDBx/mmCIF format
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Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xi/7xif ftp://data.pdbj.org/pub/pdb/validation_reports/xi/7xif	HTTPS FTP

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Related structure data

Related structure data	7xigC 7xihC 7xiiC 3anxS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#146 - Feb 2012 Aminoglycoside Antibiotics similarity (1)

Deposited unit

A: Polyamine aminopropyltransferase

B: Polyamine aminopropyltransferase

C: Polyamine aminopropyltransferase

D: Polyamine aminopropyltransferase

E: Polyamine aminopropyltransferase

F: Polyamine aminopropyltransferase

G: Polyamine aminopropyltransferase

H: Polyamine aminopropyltransferase

I: Polyamine aminopropyltransferase

J: Polyamine aminopropyltransferase

K: Polyamine aminopropyltransferase

L: Polyamine aminopropyltransferase

hetero molecules

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

1

A: Polyamine aminopropyltransferase

F: Polyamine aminopropyltransferase

hetero molecules

C: Polyamine aminopropyltransferase

H: Polyamine aminopropyltransferase

hetero molecules

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

2

B: Polyamine aminopropyltransferase

D: Polyamine aminopropyltransferase

E: Polyamine aminopropyltransferase

hetero molecules

G: Polyamine aminopropyltransferase

hetero molecules

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

3

I: Polyamine aminopropyltransferase

L: Polyamine aminopropyltransferase

hetero molecules

K: Polyamine aminopropyltransferase

hetero molecules

J: Polyamine aminopropyltransferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	166.159, 166.159, 149.586
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	144
Space group name H-M	P3₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: VAL / Beg label comp-ID: VAL / Refine code: _

Dom-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ARG	ARG	A	A	4 - 289	24 - 309
2	1	ARG	ARG	B	B	4 - 289	24 - 309
1	2	ARG	ARG	A	A	4 - 289	24 - 309
2	2	ARG	ARG	C	C	4 - 289	24 - 309
1	3	LEU	LEU	A	A	4 - 288	24 - 308
2	3	LEU	LEU	D	D	4 - 288	24 - 308
1	4	ARG	ARG	A	A	4 - 289	24 - 309
2	4	ARG	ARG	E	E	4 - 289	24 - 309
1	5	ARG	ARG	A	A	4 - 289	24 - 309
2	5	ARG	ARG	F	F	4 - 289	24 - 309
1	6	ARG	ARG	A	A	4 - 289	24 - 309
2	6	ARG	ARG	G	G	4 - 289	24 - 309
1	7	ARG	ARG	A	A	4 - 289	24 - 309
2	7	ARG	ARG	H	H	4 - 289	24 - 309
1	8	ARG	ARG	A	A	4 - 289	24 - 309
2	8	ARG	ARG	I	I	4 - 289	24 - 309
1	9	ARG	ARG	A	A	4 - 289	24 - 309
2	9	ARG	ARG	J	J	4 - 289	24 - 309
1	10	ARG	ARG	A	A	4 - 289	24 - 309
2	10	ARG	ARG	K	K	4 - 289	24 - 309
1	11	ARG	ARG	A	A	4 - 289	24 - 309
2	11	ARG	ARG	L	L	4 - 289	24 - 309
1	12	ARG	ARG	B	B	4 - 289	24 - 309
2	12	ARG	ARG	C	C	4 - 289	24 - 309
1	13	LEU	LEU	B	B	4 - 288	24 - 308
2	13	LEU	LEU	D	D	4 - 288	24 - 308
1	14	ARG	ARG	B	B	4 - 289	24 - 309
2	14	ARG	ARG	E	E	4 - 289	24 - 309
1	15	ARG	ARG	B	B	4 - 289	24 - 309
2	15	ARG	ARG	F	F	4 - 289	24 - 309
1	16	ARG	ARG	B	B	4 - 289	24 - 309
2	16	ARG	ARG	G	G	4 - 289	24 - 309
1	17	ARG	ARG	B	B	4 - 289	24 - 309
2	17	ARG	ARG	H	H	4 - 289	24 - 309
1	18	ARG	ARG	B	B	4 - 289	24 - 309
2	18	ARG	ARG	I	I	4 - 289	24 - 309
1	19	ARG	ARG	B	B	4 - 289	24 - 309
2	19	ARG	ARG	J	J	4 - 289	24 - 309
1	20	ARG	ARG	B	B	4 - 289	24 - 309
2	20	ARG	ARG	K	K	4 - 289	24 - 309
1	21	ARG	ARG	B	B	4 - 289	24 - 309
2	21	ARG	ARG	L	L	4 - 289	24 - 309
1	22	LEU	LEU	C	C	4 - 288	24 - 308
2	22	LEU	LEU	D	D	4 - 288	24 - 308
1	23	ARG	ARG	C	C	4 - 289	24 - 309
2	23	ARG	ARG	E	E	4 - 289	24 - 309
1	24	ARG	ARG	C	C	4 - 289	24 - 309
2	24	ARG	ARG	F	F	4 - 289	24 - 309
1	25	ARG	ARG	C	C	4 - 289	24 - 309
2	25	ARG	ARG	G	G	4 - 289	24 - 309
1	26	ARG	ARG	C	C	4 - 289	24 - 309
2	26	ARG	ARG	H	H	4 - 289	24 - 309
1	27	ARG	ARG	C	C	4 - 289	24 - 309
2	27	ARG	ARG	I	I	4 - 289	24 - 309
1	28	ARG	ARG	C	C	4 - 289	24 - 309
2	28	ARG	ARG	J	J	4 - 289	24 - 309
1	29	ARG	ARG	C	C	4 - 289	24 - 309
2	29	ARG	ARG	K	K	4 - 289	24 - 309
1	30	ARG	ARG	C	C	4 - 289	24 - 309
2	30	ARG	ARG	L	L	4 - 289	24 - 309
1	31	LEU	LEU	D	D	4 - 288	24 - 308
2	31	LEU	LEU	E	E	4 - 288	24 - 308
1	32	LEU	LEU	D	D	4 - 288	24 - 308
2	32	LEU	LEU	F	F	4 - 288	24 - 308
1	33	LEU	LEU	D	D	4 - 288	24 - 308
2	33	LEU	LEU	G	G	4 - 288	24 - 308
1	34	LEU	LEU	D	D	4 - 288	24 - 308
2	34	LEU	LEU	H	H	4 - 288	24 - 308
1	35	LEU	LEU	D	D	4 - 288	24 - 308
2	35	LEU	LEU	I	I	4 - 288	24 - 308
1	36	LEU	LEU	D	D	4 - 288	24 - 308
2	36	LEU	LEU	J	J	4 - 288	24 - 308
1	37	LEU	LEU	D	D	4 - 288	24 - 308
2	37	LEU	LEU	K	K	4 - 288	24 - 308
1	38	LEU	LEU	D	D	4 - 288	24 - 308
2	38	LEU	LEU	L	L	4 - 288	24 - 308
1	39	ARG	ARG	E	E	4 - 289	24 - 309
2	39	ARG	ARG	F	F	4 - 289	24 - 309
1	40	ARG	ARG	E	E	4 - 289	24 - 309
2	40	ARG	ARG	G	G	4 - 289	24 - 309
1	41	ARG	ARG	E	E	4 - 289	24 - 309
2	41	ARG	ARG	H	H	4 - 289	24 - 309
1	42	ARG	ARG	E	E	4 - 289	24 - 309
2	42	ARG	ARG	I	I	4 - 289	24 - 309
1	43	ARG	ARG	E	E	4 - 289	24 - 309
2	43	ARG	ARG	J	J	4 - 289	24 - 309
1	44	ARG	ARG	E	E	4 - 289	24 - 309
2	44	ARG	ARG	K	K	4 - 289	24 - 309
1	45	ARG	ARG	E	E	4 - 289	24 - 309
2	45	ARG	ARG	L	L	4 - 289	24 - 309
1	46	ARG	ARG	F	F	4 - 289	24 - 309
2	46	ARG	ARG	G	G	4 - 289	24 - 309
1	47	ARG	ARG	F	F	4 - 289	24 - 309
2	47	ARG	ARG	H	H	4 - 289	24 - 309
1	48	ARG	ARG	F	F	4 - 289	24 - 309
2	48	ARG	ARG	I	I	4 - 289	24 - 309
1	49	ARG	ARG	F	F	4 - 289	24 - 309
2	49	ARG	ARG	J	J	4 - 289	24 - 309
1	50	ARG	ARG	F	F	4 - 289	24 - 309
2	50	ARG	ARG	K	K	4 - 289	24 - 309
1	51	ARG	ARG	F	F	4 - 289	24 - 309
2	51	ARG	ARG	L	L	4 - 289	24 - 309
1	52	ARG	ARG	G	G	4 - 289	24 - 309
2	52	ARG	ARG	H	H	4 - 289	24 - 309
1	53	ARG	ARG	G	G	4 - 289	24 - 309
2	53	ARG	ARG	I	I	4 - 289	24 - 309
1	54	ARG	ARG	G	G	4 - 289	24 - 309
2	54	ARG	ARG	J	J	4 - 289	24 - 309
1	55	ARG	ARG	G	G	4 - 289	24 - 309
2	55	ARG	ARG	K	K	4 - 289	24 - 309
1	56	ARG	ARG	G	G	4 - 289	24 - 309
2	56	ARG	ARG	L	L	4 - 289	24 - 309
1	57	ARG	ARG	H	H	4 - 289	24 - 309
2	57	ARG	ARG	I	I	4 - 289	24 - 309
1	58	ARG	ARG	H	H	4 - 289	24 - 309
2	58	ARG	ARG	J	J	4 - 289	24 - 309
1	59	ARG	ARG	H	H	4 - 289	24 - 309
2	59	ARG	ARG	K	K	4 - 289	24 - 309
1	60	ARG	ARG	H	H	4 - 289	24 - 309
2	60	ARG	ARG	L	L	4 - 289	24 - 309
1	61	ARG	ARG	I	I	4 - 289	24 - 309
2	61	ARG	ARG	J	J	4 - 289	24 - 309
1	62	ARG	ARG	I	I	4 - 289	24 - 309
2	62	ARG	ARG	K	K	4 - 289	24 - 309
1	63	ARG	ARG	I	I	4 - 289	24 - 309
2	63	ARG	ARG	L	L	4 - 289	24 - 309
1	64	ARG	ARG	J	J	4 - 289	24 - 309
2	64	ARG	ARG	K	K	4 - 289	24 - 309
1	65	ARG	ARG	J	J	4 - 289	24 - 309
2	65	ARG	ARG	L	L	4 - 289	24 - 309
1	66	ARG	ARG	K	K	4 - 289	24 - 309
2	66	ARG	ARG	L	L	4 - 289	24 - 309

NCS ensembles :

#1: Protein	Polyamine aminopropyltransferase / Putrescine aminopropyltransferase / PAPT / Spermidine synthase / SPDS / SPDSY Mass: 34859.758 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pyrobaculum calidifontis (archaea) / Strain: DSM 21063 / JCM 11548 / VA1 / Gene: speE, Pcal_0772 / Production host: Escherichia coli (E. coli) / References: UniProt: A3MU81, spermidine synthase
#2: Chemical	ChemComp-MTA / 5'-DEOXY-5'-METHYLTHIOADENOSINE Mass: 297.334 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₁H₁₅N₅O₃S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-SPD / SPERMIDINE / N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE / PA(34) Mass: 145.246 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₇H₁₉N₃ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-TER / N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE / THERMOSPERMINE / PA(334) Mass: 202.340 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₀H₂₆N₄ / Feature type: SUBJECT OF INVESTIGATION
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1206 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.08 Å³/Da / Density % sol: 60.02 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: Ammonium sulfate, Sodium citrate, PEG 4000

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SPring-8

/ Beamline: BL44XU / Wavelength: 0.9 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 27, 2018

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.498
1	1	K, H, -L	2	0.502

Reflection

Resolution: 2.14→47.97 Å / Num. obs: 254276 / % possible obs: 99.8 % / Redundancy: 4.4 % / CC_1/2: 0.999 / Net I/σ(I): 15.2

Reflection shell

Resolution: 2.14→2.18 Å / Num. unique obs: 12626 / CC_1/2: 0.526

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Coot		model building
Aimless		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3ANX

3anx

Resolution: 2.14→47.11 Å / Cor.coef. F_o:F_c: 0.974 / Cor.coef. F_o:F_c free: 0.964 / SU B: 2.959 / SU ML: 0.079 / Cross valid method: THROUGHOUT / ESU R: 0.035 / ESU R Free: 0.03 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1904	12860	5.1 %	RANDOM
R_work	0.16024	-	-	-
obs	0.16176	241370	99.77 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 46.18 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.11 Å²	0 Å²	0 Å²
2-	-	3.11 Å²	0 Å²
3-	-	-	-6.22 Å²

Refinement step

Cycle: 1 / Resolution: 2.14→47.11 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	27332	0	332	1206	28870

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.013	28388
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	27024
X-RAY DIFFRACTION	r_angle_refined_deg	1.597	1.646	38587
X-RAY DIFFRACTION	r_angle_other_deg	1.386	1.579	62150
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.886	5	3440
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.076	21.627	1524
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.048	15	4682
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.009	15	208
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	3695
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	31875
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	6417
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	5.286	4.59	13751
X-RAY DIFFRACTION	r_mcbond_other	5.286	4.59	13750
X-RAY DIFFRACTION	r_mcangle_it	6.678	6.872	17176
X-RAY DIFFRACTION	r_mcangle_other	6.678	6.872	17177
X-RAY DIFFRACTION	r_scbond_it	6.211	5.061	14637
X-RAY DIFFRACTION	r_scbond_other	6.211	5.061	14637
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	8.552	7.382	21406
X-RAY DIFFRACTION	r_long_range_B_refined	10.443	53.171	30254
X-RAY DIFFRACTION	r_long_range_B_other	10.445	53.125	30155
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	9525	0.06
1	2	B	9525	0.06
2	1	A	9495	0.06
2	2	C	9495	0.06
3	1	A	9476	0.05
3	2	D	9476	0.05
4	1	A	9555	0.05
4	2	E	9555	0.05
5	1	A	9481	0.06
5	2	F	9481	0.06
6	1	A	9526	0.05
6	2	G	9526	0.05
7	1	A	9482	0.06
7	2	H	9482	0.06
8	1	A	9478	0.06
8	2	I	9478	0.06
9	1	A	9395	0.07
9	2	J	9395	0.07
10	1	A	9501	0.06
10	2	K	9501	0.06
11	1	A	9442	0.06
11	2	L	9442	0.06
12	1	B	9526	0.05
12	2	C	9526	0.05
13	1	B	9496	0.05
13	2	D	9496	0.05
14	1	B	9503	0.06
14	2	E	9503	0.06
15	1	B	9483	0.06
15	2	F	9483	0.06
16	1	B	9479	0.06
16	2	G	9479	0.06
17	1	B	9487	0.07
17	2	H	9487	0.07
18	1	B	9499	0.06
18	2	I	9499	0.06
19	1	B	9434	0.07
19	2	J	9434	0.07
20	1	B	9450	0.06
20	2	K	9450	0.06
21	1	B	9437	0.07
21	2	L	9437	0.07
22	1	C	9546	0.05
22	2	D	9546	0.05
23	1	C	9536	0.05
23	2	E	9536	0.05
24	1	C	9504	0.06
24	2	F	9504	0.06
25	1	C	9485	0.05
25	2	G	9485	0.05
26	1	C	9439	0.06
26	2	H	9439	0.06
27	1	C	9506	0.05
27	2	I	9506	0.05
28	1	C	9422	0.06
28	2	J	9422	0.06
29	1	C	9445	0.06
29	2	K	9445	0.06
30	1	C	9411	0.07
30	2	L	9411	0.07
31	1	D	9540	0.05
31	2	E	9540	0.05
32	1	D	9536	0.05
32	2	F	9536	0.05
33	1	D	9491	0.05
33	2	G	9491	0.05
34	1	D	9483	0.06
34	2	H	9483	0.06
35	1	D	9517	0.05
35	2	I	9517	0.05
36	1	D	9439	0.06
36	2	J	9439	0.06
37	1	D	9465	0.06
37	2	K	9465	0.06
38	1	D	9448	0.06
38	2	L	9448	0.06
39	1	E	9583	0.05
39	2	F	9583	0.05
40	1	E	9626	0.04
40	2	G	9626	0.04
41	1	E	9575	0.05
41	2	H	9575	0.05
42	1	E	9515	0.06
42	2	I	9515	0.06
43	1	E	9464	0.06
43	2	J	9464	0.06
44	1	E	9496	0.06
44	2	K	9496	0.06
45	1	E	9498	0.06
45	2	L	9498	0.06
46	1	F	9535	0.05
46	2	G	9535	0.05
47	1	F	9531	0.06
47	2	H	9531	0.06
48	1	F	9511	0.05
48	2	I	9511	0.05
49	1	F	9496	0.05
49	2	J	9496	0.05
50	1	F	9448	0.06
50	2	K	9448	0.06
51	1	F	9471	0.06
51	2	L	9471	0.06
52	1	G	9598	0.06
52	2	H	9598	0.06
53	1	G	9541	0.06
53	2	I	9541	0.06
54	1	G	9506	0.06
54	2	J	9506	0.06
55	1	G	9512	0.06
55	2	K	9512	0.06
56	1	G	9512	0.07
56	2	L	9512	0.07
57	1	H	9500	0.06
57	2	I	9500	0.06
58	1	H	9473	0.06
58	2	J	9473	0.06
59	1	H	9499	0.06
59	2	K	9499	0.06
60	1	H	9516	0.06
60	2	L	9516	0.06
61	1	I	9450	0.06
61	2	J	9450	0.06
62	1	I	9459	0.06
62	2	K	9459	0.06
63	1	I	9435	0.06
63	2	L	9435	0.06
64	1	J	9392	0.06
64	2	K	9392	0.06
65	1	J	9428	0.06
65	2	L	9428	0.06
66	1	K	9419	0.06
66	2	L	9419	0.06

LS refinement shell

Resolution: 2.14→2.196 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.473	981	-
R_work	0.462	17930	-
obs	-	-	99.78 %

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