PDB-8wfq: The Crystal Structure of RALDH1 from Biortus.

ID or keywords:

Entry

Database: PDB / ID: 8wfq

Title

The Crystal Structure of RALDH1 from Biortus.

Components

Aldehyde dehydrogenase 1A1

Keywords

OXIDOREDUCTASE / Lipid metabolism / NAD / Nucleotide-binding

Function / homology

Function and homology information

fructosamine catabolic process / 3-deoxyglucosone dehydrogenase activity / benzaldehyde dehydrogenase (NAD+) / acetaldehyde dehydrogenase (NAD+) activity / benzaldehyde dehydrogenase (NAD+) activity / aminobutyraldehyde dehydrogenase / gamma-aminobutyric acid biosynthetic process / aminobutyraldehyde dehydrogenase (NAD+) activity / retinal dehydrogenase / maintenance of lens transparency ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.5 Å

Authors

Wang, F. / Cheng, W. / Lv, Z. / Qi, J. / Shen, Z.

Funding support

1items

Citation

Journal: To Be Published
Title: The Crystal Structure of RALDH1 from Biortus.
Authors: Wang, F. / Cheng, W. / Lv, Z. / Qi, J. / Shen, Z.

History

Deposition	Sep 20, 2023	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Nov 22, 2023	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8wfq.cif.gz	763.8 KB	Display	PDBx/mmCIF format
PDB format	pdb8wfq.ent.gz	616.8 KB	Display	PDB format
PDBx/mmJSON format	8wfq.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/wf/8wfq ftp://data.pdbj.org/pub/pdb/validation_reports/wf/8wfq	HTTPS FTP

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Related structure data

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	#13 - Jan 2001 Alcohol Dehydrogenase similarity (1) #127 - Jul 2010 Crystallins similarity (8) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (8) #92 - Aug 2007 Anabolic Steroids similarity (1) #102 - Jun 2008 Lactate Dehydrogenase similarity (1) #93 - Sep 2007 Citrate Synthase similarity (1)

Deposited unit

A: Aldehyde dehydrogenase 1A1

B: Aldehyde dehydrogenase 1A1

C: Aldehyde dehydrogenase 1A1

D: Aldehyde dehydrogenase 1A1

E: Aldehyde dehydrogenase 1A1

F: Aldehyde dehydrogenase 1A1

G: Aldehyde dehydrogenase 1A1

H: Aldehyde dehydrogenase 1A1

hetero molecules

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

1

A: Aldehyde dehydrogenase 1A1

B: Aldehyde dehydrogenase 1A1

C: Aldehyde dehydrogenase 1A1

D: Aldehyde dehydrogenase 1A1

hetero molecules

defined by author&software
Evidence: gel filtration
223 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Aldehyde dehydrogenase 1A1

F: Aldehyde dehydrogenase 1A1

G: Aldehyde dehydrogenase 1A1

H: Aldehyde dehydrogenase 1A1

hetero molecules

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

Unit cell

Length a, b, c (Å)	101.343, 149.560, 125.076
Angle α, β, γ (deg.)	90.000, 95.428, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Auth asym-ID: A / Label asym-ID: A

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth seq-ID	Label seq-ID
1	1	1	ASP	ASP	SER	SER	8 - 501	9 - 502
2	1	1	ASP	ASP	SER	SER	8 - 501	9 - 502
3	2	2	ASP	ASP	SER	SER	8 - 501	9 - 502
4	2	2	ASP	ASP	SER	SER	8 - 501	9 - 502
5	3	3	ASP	ASP	SER	SER	8 - 501	9 - 502
6	3	3	ASP	ASP	SER	SER	8 - 501	9 - 502
7	4	4	ASP	ASP	SER	SER	8 - 501	9 - 502
8	4	4	ASP	ASP	SER	SER	8 - 501	9 - 502
9	5	5	LEU	LEU	ASN	ASN	9 - 500	10 - 501
10	5	5	LEU	LEU	ASN	ASN	9 - 500	10 - 501
11	6	6	ASP	ASP	SER	SER	8 - 501	9 - 502
12	6	6	ASP	ASP	SER	SER	8 - 501	9 - 502
13	7	7	LEU	LEU	ASN	ASN	9 - 500	10 - 501
14	7	7	LEU	LEU	ASN	ASN	9 - 500	10 - 501
15	8	8	ASP	ASP	SER	SER	8 - 501	9 - 502
16	8	8	ASP	ASP	SER	SER	8 - 501	9 - 502
17	9	9	ASP	ASP	SER	SER	8 - 501	9 - 502
18	9	9	ASP	ASP	SER	SER	8 - 501	9 - 502
19	10	10	ASP	ASP	SER	SER	8 - 501	9 - 502
20	10	10	ASP	ASP	SER	SER	8 - 501	9 - 502
21	11	11	LEU	LEU	ASN	ASN	9 - 500	10 - 501
22	11	11	LEU	LEU	ASN	ASN	9 - 500	10 - 501
23	12	12	ASP	ASP	SER	SER	8 - 501	9 - 502
24	12	12	ASP	ASP	SER	SER	8 - 501	9 - 502
25	13	13	LEU	LEU	ASN	ASN	9 - 500	10 - 501
26	13	13	LEU	LEU	ASN	ASN	9 - 500	10 - 501
27	14	14	ASP	ASP	SER	SER	8 - 501	9 - 502
28	14	14	ASP	ASP	SER	SER	8 - 501	9 - 502
29	15	15	ASP	ASP	SER	SER	8 - 501	9 - 502
30	15	15	ASP	ASP	SER	SER	8 - 501	9 - 502
31	16	16	LEU	LEU	ASN	ASN	9 - 500	10 - 501
32	16	16	LEU	LEU	ASN	ASN	9 - 500	10 - 501
33	17	17	ASP	ASP	SER	SER	8 - 501	9 - 502
34	17	17	ASP	ASP	SER	SER	8 - 501	9 - 502
35	18	18	LEU	LEU	ASN	ASN	9 - 500	10 - 501
36	18	18	LEU	LEU	ASN	ASN	9 - 500	10 - 501
37	19	19	ASP	ASP	SER	SER	8 - 501	9 - 502
38	19	19	ASP	ASP	SER	SER	8 - 501	9 - 502
39	20	20	LEU	LEU	ASN	ASN	9 - 500	10 - 501
40	20	20	LEU	LEU	ASN	ASN	9 - 500	10 - 501
41	21	21	ASP	ASP	SER	SER	8 - 501	9 - 502
42	21	21	ASP	ASP	SER	SER	8 - 501	9 - 502
43	22	22	LEU	LEU	ASN	ASN	9 - 500	10 - 501
44	22	22	LEU	LEU	ASN	ASN	9 - 500	10 - 501
45	23	23	LEU	LEU	ASN	ASN	9 - 500	10 - 501
46	23	23	LEU	LEU	ASN	ASN	9 - 500	10 - 501
47	24	24	ASP	ASP	SER	SER	8 - 501	9 - 502
48	24	24	ASP	ASP	SER	SER	8 - 501	9 - 502
49	25	25	LEU	LEU	ASN	ASN	9 - 500	10 - 501
50	25	25	LEU	LEU	ASN	ASN	9 - 500	10 - 501
51	26	26	LEU	LEU	ASN	ASN	9 - 500	10 - 501
52	26	26	LEU	LEU	ASN	ASN	9 - 500	10 - 501
53	27	27	LEU	LEU	SER	SER	9 - 501	10 - 502
54	27	27	LEU	LEU	SER	SER	9 - 501	10 - 502
55	28	28	LEU	LEU	ASN	ASN	9 - 500	10 - 501
56	28	28	LEU	LEU	ASN	ASN	9 - 500	10 - 501

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56

#1: Protein	Aldehyde dehydrogenase 1A1 Mass: 54954.648 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ALDH1A1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P00352
#2: Chemical	ChemComp-NAI / 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE / NADH Mass: 665.441 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₉N₇O₁₄P₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂ / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 68 / 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: 2.15 Å³/Da / Density % sol: 42.69 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.1M CaCl2, 0.1M MgCl2, 0.1M PIPES pH7, 22.5% PEG smear

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.95374 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Dec 21, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.95374 Å / Relative weight: 1
Reflection	Resolution: 3.5→48.16 Å / Num. obs: 46102 / % possible obs: 98.5 % / Redundancy: 3 % / CC_1/2: 0.95 / Net I/σ(I): 4.7
Reflection shell	Resolution: 3.5→3.62 Å / Num. unique obs: 4537 / CC_1/2: 0.618

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0352	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.5→48.16 Å / Cor.coef. F_o:F_c: 0.891 / Cor.coef. F_o:F_c free: 0.862 / SU B: 39.913 / SU ML: 0.566 / Cross valid method: FREE R-VALUE / ESU R Free: 0.764
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2543	2196	4.765 %
R_work	0.2302	43886	-
all	0.231	-	-
obs	-	46082	98.283 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 64.069 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	5.759 Å²	0 Å²	-3.753 Å²
2-	-	-0.466 Å²	-0 Å²
3-	-	-	-4.499 Å²

Refinement step

Cycle: LAST / Resolution: 3.5→48.16 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	30496	0	356	68	30920

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.002	0.012	31539
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	29117
X-RAY DIFFRACTION	r_angle_refined_deg	0.667	1.645	42756
X-RAY DIFFRACTION	r_angle_other_deg	0.239	1.563	67991
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.07	5	3942
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	2.6	5	136
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.684	10	5374
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	10.535	10	1318
X-RAY DIFFRACTION	r_chiral_restr	0.031	0.2	4750
X-RAY DIFFRACTION	r_gen_planes_refined	0.002	0.02	35538
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	6078
X-RAY DIFFRACTION	r_nbd_refined	0.174	0.2	6687
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.169	0.2	28737
X-RAY DIFFRACTION	r_nbtor_refined	0.168	0.2	15699
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.074	0.2	16223
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.118	0.2	767
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.05	0.2	3
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.204	0.2	38
X-RAY DIFFRACTION	r_nbd_other	0.206	0.2	130
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.236	0.2	6
X-RAY DIFFRACTION	r_mcbond_it	1.518	6.53	15792
X-RAY DIFFRACTION	r_mcbond_other	1.518	6.53	15792
X-RAY DIFFRACTION	r_mcangle_it	2.655	9.791	19726
X-RAY DIFFRACTION	r_mcangle_other	2.655	9.791	19727
X-RAY DIFFRACTION	r_scbond_it	1.263	6.703	15747
X-RAY DIFFRACTION	r_scbond_other	1.263	6.703	15748
X-RAY DIFFRACTION	r_scangle_it	2.287	10.013	23030
X-RAY DIFFRACTION	r_scangle_other	2.287	10.013	23031
X-RAY DIFFRACTION	r_lrange_it	4.8	82.365	35255
X-RAY DIFFRACTION	r_lrange_other	4.8	82.364	35256
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.049	0.05	16061
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.044	0.05	16103
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.045	0.05	16072
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.048	0.05	16108
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.055	0.05	15988
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.047	0.05	16047
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.051	0.05	16085
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.041	0.05	16161
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.044	0.05	16118
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.045	0.05	16149
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.051	0.05	16059
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.048	0.05	16119
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.05	0.05	16124
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.039	0.05	16163
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.042	0.05	16164
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.045	0.05	16129
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.046	0.05	16110
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.048	0.05	16083
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.043	0.05	16142
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.047	0.05	16105
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.044	0.05	16084
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.05	0.05	16058
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.049	0.05	16069
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.047	0.05	16102
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.048	0.05	16083
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.051	0.05	16041
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.049	0.05	16121
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.043	0.05	16125

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.04911	0.05011
1	2	A	X-RAY DIFFRACTION	Local ncs	0.04911	0.05011
2	3	A	X-RAY DIFFRACTION	Local ncs	0.04396	0.05011
2	4	A	X-RAY DIFFRACTION	Local ncs	0.04396	0.05011
3	5	A	X-RAY DIFFRACTION	Local ncs	0.04542	0.05011
3	6	A	X-RAY DIFFRACTION	Local ncs	0.04542	0.05011
4	7	A	X-RAY DIFFRACTION	Local ncs	0.04806	0.05011
4	8	A	X-RAY DIFFRACTION	Local ncs	0.04806	0.05011
5	9	A	X-RAY DIFFRACTION	Local ncs	0.05495	0.0501
5	10	A	X-RAY DIFFRACTION	Local ncs	0.05495	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.04704	0.05011
6	12	A	X-RAY DIFFRACTION	Local ncs	0.04704	0.05011
7	13	A	X-RAY DIFFRACTION	Local ncs	0.05089	0.05011
7	14	A	X-RAY DIFFRACTION	Local ncs	0.05089	0.05011
8	15	A	X-RAY DIFFRACTION	Local ncs	0.04081	0.05011
8	16	A	X-RAY DIFFRACTION	Local ncs	0.04081	0.05011
9	17	A	X-RAY DIFFRACTION	Local ncs	0.04387	0.05011
9	18	A	X-RAY DIFFRACTION	Local ncs	0.04387	0.05011
10	19	A	X-RAY DIFFRACTION	Local ncs	0.04547	0.05011
10	20	A	X-RAY DIFFRACTION	Local ncs	0.04547	0.05011
11	21	A	X-RAY DIFFRACTION	Local ncs	0.05108	0.05011
11	22	A	X-RAY DIFFRACTION	Local ncs	0.05108	0.05011
12	23	A	X-RAY DIFFRACTION	Local ncs	0.04823	0.05011
12	24	A	X-RAY DIFFRACTION	Local ncs	0.04823	0.05011
13	25	A	X-RAY DIFFRACTION	Local ncs	0.04986	0.05011
13	26	A	X-RAY DIFFRACTION	Local ncs	0.04986	0.05011
14	27	A	X-RAY DIFFRACTION	Local ncs	0.0393	0.05011
14	28	A	X-RAY DIFFRACTION	Local ncs	0.0393	0.05011
15	29	A	X-RAY DIFFRACTION	Local ncs	0.04204	0.05011
15	30	A	X-RAY DIFFRACTION	Local ncs	0.04204	0.05011
16	31	A	X-RAY DIFFRACTION	Local ncs	0.04515	0.05011
16	32	A	X-RAY DIFFRACTION	Local ncs	0.04515	0.05011
17	33	A	X-RAY DIFFRACTION	Local ncs	0.04592	0.05011
17	34	A	X-RAY DIFFRACTION	Local ncs	0.04592	0.05011
18	35	A	X-RAY DIFFRACTION	Local ncs	0.04809	0.05011
18	36	A	X-RAY DIFFRACTION	Local ncs	0.04809	0.05011
19	37	A	X-RAY DIFFRACTION	Local ncs	0.04288	0.05011
19	38	A	X-RAY DIFFRACTION	Local ncs	0.04288	0.05011
20	39	A	X-RAY DIFFRACTION	Local ncs	0.04688	0.05011
20	40	A	X-RAY DIFFRACTION	Local ncs	0.04688	0.05011
21	41	A	X-RAY DIFFRACTION	Local ncs	0.04378	0.05011
21	42	A	X-RAY DIFFRACTION	Local ncs	0.04378	0.05011
22	43	A	X-RAY DIFFRACTION	Local ncs	0.05025	0.05011
22	44	A	X-RAY DIFFRACTION	Local ncs	0.05025	0.05011
23	45	A	X-RAY DIFFRACTION	Local ncs	0.04883	0.05011
23	46	A	X-RAY DIFFRACTION	Local ncs	0.04883	0.05011
24	47	A	X-RAY DIFFRACTION	Local ncs	0.0474	0.05011
24	48	A	X-RAY DIFFRACTION	Local ncs	0.0474	0.05011
25	49	A	X-RAY DIFFRACTION	Local ncs	0.04781	0.05011
25	50	A	X-RAY DIFFRACTION	Local ncs	0.04781	0.05011
26	51	A	X-RAY DIFFRACTION	Local ncs	0.05077	0.05011
26	52	A	X-RAY DIFFRACTION	Local ncs	0.05077	0.05011
27	53	A	X-RAY DIFFRACTION	Local ncs	0.04932	0.05011
27	54	A	X-RAY DIFFRACTION	Local ncs	0.04932	0.05011
28	55	A	X-RAY DIFFRACTION	Local ncs	0.04333	0.05011
28	56	A	X-RAY DIFFRACTION	Local ncs	0.04333	0.05011

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
3.5-3.591	0.364	138	0.322	3251	X-RAY DIFFRACTION	99.4133
3.591-3.688	0.3	142	0.3	3210	X-RAY DIFFRACTION	99.1423
3.688-3.795	0.3	125	0.273	3066	X-RAY DIFFRACTION	98.8844
3.795-3.911	0.278	151	0.261	2978	X-RAY DIFFRACTION	98.4581
3.911-4.038	0.267	153	0.263	2880	X-RAY DIFFRACTION	98.3782
4.038-4.179	0.295	134	0.244	2789	X-RAY DIFFRACTION	98.6167
4.179-4.335	0.28	146	0.23	2677	X-RAY DIFFRACTION	98.8099
4.335-4.511	0.239	111	0.206	2631	X-RAY DIFFRACTION	98.9892
4.511-4.709	0.239	105	0.198	2489	X-RAY DIFFRACTION	98.8567
4.709-4.937	0.231	124	0.201	2392	X-RAY DIFFRACTION	98.1279
4.937-5.201	0.199	110	0.201	2182	X-RAY DIFFRACTION	95.5797
5.201-5.512	0.232	115	0.233	2110	X-RAY DIFFRACTION	96.5712
5.512-5.888	0.265	117	0.22	2004	X-RAY DIFFRACTION	98.6053
5.888-6.351	0.288	113	0.237	1867	X-RAY DIFFRACTION	98.0198
6.351-6.946	0.248	95	0.22	1744	X-RAY DIFFRACTION	98.7118
6.946-7.745	0.198	90	0.177	1553	X-RAY DIFFRACTION	97.9726
7.745-8.905	0.183	76	0.155	1390	X-RAY DIFFRACTION	98.1258
8.905-10.815	0.173	66	0.143	1184	X-RAY DIFFRACTION	97.8091
10.815-14.924	0.228	55	0.21	920	X-RAY DIFFRACTION	96.8222
14.924-48.16	0.341	30	0.326	569	X-RAY DIFFRACTION	96.9256

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