PDB-9rwy: Crystal structure of bifunctional catalase-phenol oxidase from a ...

ID or keywords:

Entry

Database: PDB / ID: 9rwy

Title

Crystal structure of bifunctional catalase-phenol oxidase from a marine-derived Cladosporium species complexed with catechol

Components

catalase

Keywords

OXIDOREDUCTASE / catalase / phenol-oxidase / Cladosporium / bioremediation / marine-derived biocatalyst

Function / homology

Function and homology information

catalase activity / hydrogen peroxide catabolic process / response to hydrogen peroxide / peroxisome / heme binding / mitochondrion / metal ion binding
Similarity search - Function

Biological species

Cladosporium sp. TM138-S3 (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.95 Å

Authors

Kosinas, C. / Ferousi, C. / Pantelakis, O.I. / Topakas, E. / Dimarogona, M.

Funding support

Greece, 1items

Citation

Journal: To Be Published
Title: Crystal structure of bifunctional catalase-phenol oxidase from a marine-derived Cladosporium species complexed with catechol
Authors: Kosinas, C. / Ferousi, C. / Topakas, E. / Dimarogona, M.

History

Deposition	Jul 10, 2025	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 22, 2026	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9rwy.cif.gz	1.9 MB	Display	PDBx/mmCIF format
PDB format	pdb9rwy.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	9rwy.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/rw/9rwy ftp://data.pdbj.org/pub/pdb/validation_reports/rw/9rwy	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	#57 - Sep 2004 Catalase similarity (12) #193 - Jan 2016 Siderocalin similarity (1)

Deposited unit

A: catalase

B: catalase

D: catalase

C: catalase

E: catalase

F: catalase

G: catalase

H: catalase

hetero molecules

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

1

A: catalase

B: catalase

D: catalase

C: catalase

hetero molecules

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

2

E: catalase

F: catalase

G: catalase

H: catalase

hetero molecules

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

Unit cell

Length a, b, c (Å)	91.868, 92.08, 168.811
Angle α, β, γ (deg.)	83, 77.938, 60.1
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-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	1	SER	SER	SER	SER	A	A	1 - 507	1 - 507
2	1	1	SER	SER	SER	SER	B	B	1 - 507	1 - 507
3	2	2	TYR	TYR	ALA	ALA	A	A	4 - 506	4 - 506
4	2	2	TYR	TYR	ALA	ALA	D	C	4 - 506	4 - 506
5	3	3	ALA	ALA	ALA	ALA	A	A	3 - 506	3 - 506
6	3	3	ALA	ALA	ALA	ALA	C	D	3 - 506	3 - 506
7	4	4	TYR	TYR	ALA	ALA	A	A	4 - 504	4 - 504
8	4	4	TYR	TYR	ALA	ALA	E	E	4 - 504	4 - 504
9	5	5	ALA	ALA	ALA	ALA	A	A	3 - 505	3 - 505
10	5	5	ALA	ALA	ALA	ALA	F	F	3 - 505	3 - 505
11	6	6	ALA	ALA	TYR	TYR	A	A	3 - 499	3 - 499
12	6	6	ALA	ALA	TYR	TYR	G	G	3 - 499	3 - 499
13	7	7	ALA	ALA	ALA	ALA	A	A	3 - 506	3 - 506
14	7	7	ALA	ALA	ALA	ALA	H	H	3 - 506	3 - 506
15	8	8	TYR	TYR	ALA	ALA	B	B	4 - 506	4 - 506
16	8	8	TYR	TYR	ALA	ALA	D	C	4 - 506	4 - 506
17	9	9	ALA	ALA	ALA	ALA	B	B	3 - 506	3 - 506
18	9	9	ALA	ALA	ALA	ALA	C	D	3 - 506	3 - 506
19	10	10	TYR	TYR	ALA	ALA	B	B	4 - 504	4 - 504
20	10	10	TYR	TYR	ALA	ALA	E	E	4 - 504	4 - 504
21	11	11	ALA	ALA	ALA	ALA	B	B	3 - 505	3 - 505
22	11	11	ALA	ALA	ALA	ALA	F	F	3 - 505	3 - 505
23	12	12	ALA	ALA	TYR	TYR	B	B	3 - 499	3 - 499
24	12	12	ALA	ALA	TYR	TYR	G	G	3 - 499	3 - 499
25	13	13	ALA	ALA	ALA	ALA	B	B	3 - 506	3 - 506
26	13	13	ALA	ALA	ALA	ALA	H	H	3 - 506	3 - 506
27	14	14	TYR	TYR	SER	SER	D	C	4 - 507	4 - 507
28	14	14	TYR	TYR	SER	SER	C	D	4 - 507	4 - 507
29	15	15	TYR	TYR	ALA	ALA	D	C	4 - 504	4 - 504
30	15	15	TYR	TYR	ALA	ALA	E	E	4 - 504	4 - 504
31	16	16	TYR	TYR	ALA	ALA	D	C	4 - 505	4 - 505
32	16	16	TYR	TYR	ALA	ALA	F	F	4 - 505	4 - 505
33	17	17	TYR	TYR	TYR	TYR	D	C	4 - 499	4 - 499
34	17	17	TYR	TYR	TYR	TYR	G	G	4 - 499	4 - 499
35	18	18	TYR	TYR	SER	SER	D	C	4 - 507	4 - 507
36	18	18	TYR	TYR	SER	SER	H	H	4 - 507	4 - 507
37	19	19	TYR	TYR	ALA	ALA	C	D	4 - 504	4 - 504
38	19	19	TYR	TYR	ALA	ALA	E	E	4 - 504	4 - 504
39	20	20	ALA	ALA	ALA	ALA	C	D	3 - 505	3 - 505
40	20	20	ALA	ALA	ALA	ALA	F	F	3 - 505	3 - 505
41	21	21	ALA	ALA	TYR	TYR	C	D	3 - 499	3 - 499
42	21	21	ALA	ALA	TYR	TYR	G	G	3 - 499	3 - 499
43	22	22	ALA	ALA	LEU	LEU	C	D	3 - 509	3 - 509
44	22	22	ALA	ALA	LEU	LEU	H	H	3 - 509	3 - 509
45	23	23	TYR	TYR	ALA	ALA	E	E	4 - 504	4 - 504
46	23	23	TYR	TYR	ALA	ALA	F	F	4 - 504	4 - 504
47	24	24	TYR	TYR	TYR	TYR	E	E	4 - 499	4 - 499
48	24	24	TYR	TYR	TYR	TYR	G	G	4 - 499	4 - 499
49	25	25	TYR	TYR	ALA	ALA	E	E	4 - 504	4 - 504
50	25	25	TYR	TYR	ALA	ALA	H	H	4 - 504	4 - 504
51	26	26	ALA	ALA	TYR	TYR	F	F	3 - 499	3 - 499
52	26	26	ALA	ALA	TYR	TYR	G	G	3 - 499	3 - 499
53	27	27	ALA	ALA	ALA	ALA	F	F	3 - 505	3 - 505
54	27	27	ALA	ALA	ALA	ALA	H	H	3 - 505	3 - 505
55	28	28	ALA	ALA	TYR	TYR	G	G	3 - 499	3 - 499
56	28	28	ALA	ALA	TYR	TYR	H	H	3 - 499	3 - 499

NCS ensembles :

ID	Details (eV)
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

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Protein / Sugars , 2 types, 15 molecules ABDCEFGH

#1: Protein

catalase

Mass: 58033.926 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Cladosporium sp. TM138-S3 (fungus) / Gene: WHR41_05493 / Production host:

Komagataella pastoris (fungus) / References: UniProt: A0AB34KRF0, catalase

#4: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Non-polymers , 5 types, 2249 molecules

#2: Chemical	ChemComp-CAQ / CATECHOL / 1,2-DIHYDROXYBENZENE Mass: 110.111 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₆O₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME Mass: 616.487 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2237 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.55 Å³/Da / Density % sol: 51.86 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion Details: pH 8.5 0.12 M Monosaccharides (D-Glucose; D-Mannose; D-Galactose; L-Fucose; D-Xylose; N-Acetyl-D-Glucosamine); 0.1 M Imidazole/MES; 30.00% v/v PEG 500 MME; 30.00% v/v PEG 20K

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

PETRA III, EMBL c/o DESY

/ Beamline: P13 (MX1) / Wavelength: 0.9763 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 8, 2023

Radiation

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

Radiation wavelength

Wavelength: 0.9763 Å / Relative weight: 1

Reflection

Resolution: 1.95→82.52 Å / Num. obs: 310143 / % possible obs: 90.7 % / Redundancy: 3.8 % / CC_1/2: 0.99 / R_merge(I) obs: 0.132 / R_pim(I) all: 0.132 / R_rim(I) all: 0.186 / Net I/σ(I): 5

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all
10.68-82.52	3.6	0.064	2031	0.99	0.064	0.091
1.95-1.98	3.9	1.204	14508	0.392	1.204	1.702

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0430 (refmacat 0.4.105)	refinement
REFMAC	5.8.0430 (refmacat 0.4.105)	refinement
Aimless		data scaling
XDS		data reduction
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.95→79.934 Å / Cor.coef. F_o:F_c: 0.92 / Cor.coef. F_o:F_c free: 0.891 / WR_factor R_free: 0.3 / WR_factor R_work: 0.259 / SU B: 18.586 / SU ML: 0.264 / Average fsc free: 0.9183 / Average fsc work: 0.9385 / Cross valid method: FREE R-VALUE / ESU R: 0.253 / ESU R Free: 0.21
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2954	15615	5.049 %
R_work	0.256	293670	-
all	0.258	-	-
obs	-	309285	90.47 %

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: 37.439 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.634 Å²	0.557 Å²	0.111 Å²
2-	-	-0.885 Å²	-2.008 Å²
3-	-	-	2.89 Å²

Refinement step

Cycle: LAST / Resolution: 1.95→79.934 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	32575	0	468	2237	35280

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.012	34100
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	30334
X-RAY DIFFRACTION	r_angle_refined_deg	1.821	1.839	46435
X-RAY DIFFRACTION	r_angle_other_deg	0.638	1.779	69638
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.319	5	4055
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	11.323	5	333
X-RAY DIFFRACTION	r_dihedral_angle_other_2_deg	1.979	5	16
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.346	10	5326
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	15.716	10	1850
X-RAY DIFFRACTION	r_chiral_restr	0.093	0.2	4723
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	42079
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	8677
X-RAY DIFFRACTION	r_nbd_refined	0.221	0.2	7790
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.203	0.2	30351
X-RAY DIFFRACTION	r_nbtor_refined	0.183	0.2	16806
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.084	0.2	17667
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.217	0.2	1932
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.113	0.2	33
X-RAY DIFFRACTION	r_metal_ion_refined	0.076	0.2	5
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.32	0.2	63
X-RAY DIFFRACTION	r_nbd_other	0.351	0.2	143
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.327	0.2	23
X-RAY DIFFRACTION	r_mcbond_it	3.11	2.58	16205
X-RAY DIFFRACTION	r_mcbond_other	3.11	2.58	16205
X-RAY DIFFRACTION	r_mcangle_it	4.38	4.627	20265
X-RAY DIFFRACTION	r_mcangle_other	4.38	4.627	20266
X-RAY DIFFRACTION	r_scbond_it	3.273	2.781	17895
X-RAY DIFFRACTION	r_scbond_other	3.273	2.781	17896
X-RAY DIFFRACTION	r_scangle_it	4.753	5.009	26170
X-RAY DIFFRACTION	r_scangle_other	4.753	5.009	26171
X-RAY DIFFRACTION	r_lrange_it	6.439	26.614	40284
X-RAY DIFFRACTION	r_lrange_other	6.439	26.614	40285
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.059	0.05	16850
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.052	0.05	16757
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.056	0.05	16810
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.056	0.05	16719
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.062	0.05	16746
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.061	0.05	16568
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.058	0.05	16768
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.053	0.05	16853
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.054	0.05	16855
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.056	0.05	16778
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.052	0.05	16849
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.06	0.05	16639
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.057	0.05	16864
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.046	0.05	16983
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.055	0.05	16779
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.057	0.05	16798
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.057	0.05	16639
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.054	0.05	16904
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.05	0.05	16843
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.057	0.05	16845
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.055	0.05	16695
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.052	0.05	16984
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.051	0.05	16859
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.05	0.05	16750
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.053	0.05	16843
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.056	0.05	16640
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.058	0.05	16830
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.055	0.05	16616

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	0.05931	0.05009
1	2	B	X-RAY DIFFRACTION	Local ncs	0.05931	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.05192	0.0501
2	4	D	X-RAY DIFFRACTION	Local ncs	0.05192	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.05604	0.0501
3	6	C	X-RAY DIFFRACTION	Local ncs	0.05604	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.0561	0.05009
4	8	E	X-RAY DIFFRACTION	Local ncs	0.0561	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.06175	0.05009
5	10	F	X-RAY DIFFRACTION	Local ncs	0.06175	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.06057	0.05009
6	12	G	X-RAY DIFFRACTION	Local ncs	0.06057	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.05832	0.05009
7	14	H	X-RAY DIFFRACTION	Local ncs	0.05832	0.05009
8	15	B	X-RAY DIFFRACTION	Local ncs	0.05261	0.0501
8	16	D	X-RAY DIFFRACTION	Local ncs	0.05261	0.0501
9	17	B	X-RAY DIFFRACTION	Local ncs	0.05393	0.0501
9	18	C	X-RAY DIFFRACTION	Local ncs	0.05393	0.0501
10	19	B	X-RAY DIFFRACTION	Local ncs	0.05647	0.05009
10	20	E	X-RAY DIFFRACTION	Local ncs	0.05647	0.05009
11	21	B	X-RAY DIFFRACTION	Local ncs	0.05244	0.0501
11	22	F	X-RAY DIFFRACTION	Local ncs	0.05244	0.0501
12	23	B	X-RAY DIFFRACTION	Local ncs	0.0598	0.05009
12	24	G	X-RAY DIFFRACTION	Local ncs	0.0598	0.05009
13	25	B	X-RAY DIFFRACTION	Local ncs	0.05742	0.0501
13	26	H	X-RAY DIFFRACTION	Local ncs	0.05742	0.0501
14	27	D	X-RAY DIFFRACTION	Local ncs	0.0464	0.0501
14	28	C	X-RAY DIFFRACTION	Local ncs	0.0464	0.0501
15	29	D	X-RAY DIFFRACTION	Local ncs	0.05534	0.05009
15	30	E	X-RAY DIFFRACTION	Local ncs	0.05534	0.05009
16	31	D	X-RAY DIFFRACTION	Local ncs	0.05699	0.0501
16	32	F	X-RAY DIFFRACTION	Local ncs	0.05699	0.0501
17	33	D	X-RAY DIFFRACTION	Local ncs	0.05747	0.0501
17	34	G	X-RAY DIFFRACTION	Local ncs	0.05747	0.0501
18	35	D	X-RAY DIFFRACTION	Local ncs	0.05396	0.0501
18	36	H	X-RAY DIFFRACTION	Local ncs	0.05396	0.0501
19	37	C	X-RAY DIFFRACTION	Local ncs	0.04972	0.05009
19	38	E	X-RAY DIFFRACTION	Local ncs	0.04972	0.05009
20	39	C	X-RAY DIFFRACTION	Local ncs	0.05689	0.05009
20	40	F	X-RAY DIFFRACTION	Local ncs	0.05689	0.05009
21	41	C	X-RAY DIFFRACTION	Local ncs	0.05481	0.05009
21	42	G	X-RAY DIFFRACTION	Local ncs	0.05481	0.05009
22	43	C	X-RAY DIFFRACTION	Local ncs	0.05192	0.0501
22	44	H	X-RAY DIFFRACTION	Local ncs	0.05192	0.0501
23	45	E	X-RAY DIFFRACTION	Local ncs	0.05128	0.05009
23	46	F	X-RAY DIFFRACTION	Local ncs	0.05128	0.05009
24	47	E	X-RAY DIFFRACTION	Local ncs	0.04963	0.05009
24	48	G	X-RAY DIFFRACTION	Local ncs	0.04963	0.05009
25	49	E	X-RAY DIFFRACTION	Local ncs	0.05297	0.05009
25	50	H	X-RAY DIFFRACTION	Local ncs	0.05297	0.05009
26	51	F	X-RAY DIFFRACTION	Local ncs	0.0562	0.05009
26	52	G	X-RAY DIFFRACTION	Local ncs	0.0562	0.05009
27	53	F	X-RAY DIFFRACTION	Local ncs	0.05836	0.0501
27	54	H	X-RAY DIFFRACTION	Local ncs	0.05836	0.0501
28	55	G	X-RAY DIFFRACTION	Local ncs	0.0554	0.05009
28	56	H	X-RAY DIFFRACTION	Local ncs	0.0554	0.05009

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WR_factor R_work
1.95-2.001	0.393	1012	0.382	20436	0.382	25353	0.884	0.892	84.5975	0.388
2.001-2.055	0.386	1006	0.371	19207	0.372	24564	0.881	0.891	82.2871	0.376
2.055-2.115	0.37	1149	0.347	21329	0.348	23948	0.886	0.907	93.8617	0.349
2.115-2.18	0.343	1180	0.32	20658	0.321	23309	0.908	0.921	93.6891	0.321
2.18-2.251	0.345	1111	0.301	20038	0.303	22626	0.903	0.929	93.4721	0.3
2.251-2.33	0.334	1015	0.28	19166	0.283	21680	0.916	0.941	93.0858	0.278
2.33-2.418	0.324	954	0.265	18673	0.268	21210	0.92	0.946	92.5365	0.263
2.418-2.517	0.351	874	0.269	17627	0.273	20138	0.907	0.948	91.8711	0.264
2.517-2.629	0.316	889	0.261	16825	0.264	19548	0.926	0.952	90.618	0.256
2.629-2.757	0.305	761	0.251	15512	0.254	18474	0.934	0.955	88.086	0.246
2.757-2.906	0.329	743	0.262	13263	0.265	17678	0.925	0.954	79.2284	0.256
2.906-3.082	0.297	781	0.238	14793	0.241	16745	0.937	0.96	93.0069	0.235
3.082-3.294	0.284	776	0.23	14168	0.233	15720	0.938	0.962	95.0636	0.23
3.294-3.558	0.291	730	0.24	13046	0.243	14602	0.933	0.959	94.3432	0.242
3.558-3.897	0.264	587	0.228	11969	0.23	13407	0.947	0.964	93.6526	0.233
3.897-4.355	0.245	565	0.226	10711	0.227	12204	0.95	0.962	92.3959	0.235
4.355-5.026	0.265	523	0.233	8994	0.235	10673	0.947	0.96	89.1689	0.246
5.026-6.15	0.271	368	0.238	7142	0.239	9120	0.947	0.962	82.3465	0.254
6.15-8.672	0.239	393	0.224	6501	0.225	6965	0.964	0.965	98.9806	0.238
8.672-79.934	0.254	197	0.244	3612	0.245	3898	0.956	0.959	97.7168	0.281

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	0.3499	-0.0317	0.1731	0.3923	0.1885	1.0039	0.0103	-0.0941	-0.0437	0.0943	0.0325	-0.0099	0.1258	0.0184	-0.0428	0.0437	0.0092	-0.0213	0.0925	-0.0407	0.0619	-1.6153	-1.0887	-3.7636
2	0.5378	0.0304	0.0367	0.3557	0.0512	0.8986	0.0672	0.0461	-0.0786	-0.0598	-0.0044	0.0108	0.1234	0.0404	-0.0628	0.0831	0.0132	-0.0461	0.0266	-0.0387	0.0695	-19.7198	-13.0954	-43.3276
3	0.7823	-0.1265	-0.1434	0.396	0.059	0.8606	0.045	-0.1215	-0.0272	0.0889	-0.019	0.0717	-0.022	-0.0812	-0.026	0.0576	-0.0277	-0.0237	0.0931	-0.0313	0.1202	-37.771	-3.1368	-16.5269
4	0.6516	0.0688	-0.0382	0.5936	-0.1462	0.6785	-0.0011	0.1121	0.1417	-0.064	0.015	0.006	-0.1064	-0.0151	-0.0139	0.0589	-0.0071	-0.0215	0.0737	-0.0315	0.1259	-0.5777	17.9951	-31.5342
5	0.3408	-0.1514	0.1231	0.6718	-0.1311	0.4347	0.0022	-0.0538	0.0139	0.0463	0.0283	-0.1127	0.0085	0.054	-0.0304	0.0162	0.0221	-0.0298	0.0543	-0.0445	0.0583	-32.4712	30.3884	-87.9191
6	0.5618	-0.184	-0.0066	0.5415	-0.0539	0.3203	0.0282	0.0745	0.1199	-0.0602	-0.0225	0.0323	-0.1031	-0.0301	-0.0057	0.0592	0.0323	-0.0241	0.0363	-0.0111	0.0667	-52.5895	62.1197	-113.1272
7	0.7131	-0.0717	-0.1072	0.4408	0.0542	0.3843	0.0174	0.0088	-0.0541	0.004	-0.0332	0.1222	0.0399	-0.097	0.0158	0.0233	0.0123	-0.0276	0.0559	-0.0436	0.0772	-65.8338	32.2507	-93.6198
8	0.6155	-0.1479	-0.0896	0.4792	0.0878	0.5516	0.0199	0.1063	0.0056	-0.1239	-0.0033	-0.0264	0.0081	0.0216	-0.0166	0.0566	0.0332	-0.0211	0.073	-0.0425	0.0351	-34.4009	36.6743	-125.7695

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	1 - 507
2	X-RAY DIFFRACTION	2	ALL	B	1 - 507
3	X-RAY DIFFRACTION	3	ALL	D	4 - 508
4	X-RAY DIFFRACTION	4	ALL	C	3 - 509
5	X-RAY DIFFRACTION	5	ALL	E	4 - 505
6	X-RAY DIFFRACTION	6	ALL	F	3 - 506
7	X-RAY DIFFRACTION	7	ALL	G	3 - 500
8	X-RAY DIFFRACTION	8	ALL	H	3 - 509

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