PDB-27xp: Crystal structure of monoalkyl phthalate hydrolase from Rhodococc...

ID or keywords:

Entry

Database: PDB / ID: 27xp

Title

Crystal structure of monoalkyl phthalate hydrolase from Rhodococcus sp. EG-5 n complex with Paranitrophenyl butyrate (PNPB)

Components

Mono-ethylhexylphthalate hydrolase

Keywords

HYDROLASE / Mono-butyl phthalate

Function / homology

: / alpha/beta hydrolase fold / Alpha/beta hydrolase fold-1 / Alpha/Beta hydrolase fold / hydrolase activity / membrane / P-NITROPHENOL / Mono-ethylhexylphthalate hydrolase

Function and homology information

Biological species

Rhodococcus sp. EG-5 (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Aggarwal, S. / Jangid, K. / Singh, S. / Sharma, A.K. / Kumar, P.

Funding support

India, 1items

Citation

Journal: To Be Published
Title: Crystal structure of monoalkyl phthalate hydrolase from Rhodococcus sp. EG-5
Authors: Aggarwal, S. / Jangid, K. / Singh, S. / Sharma, A.K. / Kumar, P.

History

Deposition	Jun 16, 2026	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jul 1, 2026	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	27xp.cif.gz	2.4 MB	Display	PDBx/mmCIF format
PDB format	pdb27xp.ent.gz	1.7 MB	Display	PDB format
PDBx/mmJSON format	27xp.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/7x/27xp ftp://data.pdbj.org/pub/pdb/validation_reports/7x/27xp	HTTPS FTP

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Related structure data

Related structure data	26qvC 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	#116 - Aug 2009 Sulfotransferases similarity (1) #165 - Sep 2013 Designed Protein Cages similarity (2) #216 - Dec 2017 Biodegradable Plastic similarity (1) #220 - Apr 2018 Dehalogenases similarity (2)

Deposited unit

A: Mono-ethylhexylphthalate hydrolase

B: Mono-ethylhexylphthalate hydrolase

C: Mono-ethylhexylphthalate hydrolase

D: Mono-ethylhexylphthalate hydrolase

E: Mono-ethylhexylphthalate hydrolase

F: Mono-ethylhexylphthalate hydrolase

G: Mono-ethylhexylphthalate hydrolase

H: Mono-ethylhexylphthalate hydrolase

I: Mono-ethylhexylphthalate hydrolase

J: Mono-ethylhexylphthalate hydrolase

hetero molecules

331 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Mono-ethylhexylphthalate hydrolase

B: Mono-ethylhexylphthalate hydrolase

defined by author
Evidence: gel filtration
66.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Mono-ethylhexylphthalate hydrolase

D: Mono-ethylhexylphthalate hydrolase

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

3

E: Mono-ethylhexylphthalate hydrolase

H: Mono-ethylhexylphthalate hydrolase

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

4

F: Mono-ethylhexylphthalate hydrolase

G: Mono-ethylhexylphthalate hydrolase

hetero molecules

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

5

I: Mono-ethylhexylphthalate hydrolase

J: Mono-ethylhexylphthalate hydrolase

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

Unit cell

Length a, b, c (Å)	176.313, 244.89, 192.097
Angle α, β, γ (deg.)	90, 90, 90
Int Tables number	21
Space group name H-M	C222

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	LEU	LEU	ALA	ALA	5 - 297	5 - 297
2	1	1	LEU	LEU	ALA	ALA	5 - 297	5 - 297
3	2	2	THR	THR	SER	SER	3 - 298	3 - 298
4	2	2	THR	THR	SER	SER	3 - 298	3 - 298
5	3	3	LEU	LEU	SER	SER	5 - 298	5 - 298
6	3	3	LEU	LEU	SER	SER	5 - 298	5 - 298
7	4	4	THR	THR	ALA	ALA	3 - 297	3 - 297
8	4	4	THR	THR	ALA	ALA	3 - 297	3 - 297
9	5	5	LEU	LEU	ALA	ALA	5 - 297	5 - 297
10	5	5	LEU	LEU	ALA	ALA	5 - 297	5 - 297
11	6	6	THR	THR	SER	SER	3 - 298	3 - 298
12	6	6	THR	THR	SER	SER	3 - 298	3 - 298
13	7	7	ASP	ASP	ALA	ALA	4 - 297	4 - 297
14	7	7	ASP	ASP	ALA	ALA	4 - 297	4 - 297
15	8	8	LEU	LEU	SER	SER	5 - 298	5 - 298
16	8	8	LEU	LEU	SER	SER	5 - 298	5 - 298
17	9	9	THR	THR	ALA	ALA	3 - 297	3 - 297
18	9	9	THR	THR	ALA	ALA	3 - 297	3 - 297
19	10	10	LEU	LEU	SER	SER	5 - 298	5 - 298
20	10	10	LEU	LEU	SER	SER	5 - 298	5 - 298
21	11	11	LEU	LEU	SER	SER	5 - 298	5 - 298
22	11	11	LEU	LEU	SER	SER	5 - 298	5 - 298
23	12	12	LEU	LEU	ALA	ALA	5 - 297	5 - 297
24	12	12	LEU	LEU	ALA	ALA	5 - 297	5 - 297
25	13	13	LEU	LEU	SER	SER	5 - 298	5 - 298
26	13	13	LEU	LEU	SER	SER	5 - 298	5 - 298
27	14	14	LEU	LEU	SER	SER	5 - 298	5 - 298
28	14	14	LEU	LEU	SER	SER	5 - 298	5 - 298
29	15	15	LEU	LEU	SER	SER	5 - 298	5 - 298
30	15	15	LEU	LEU	SER	SER	5 - 298	5 - 298
31	16	16	LEU	LEU	SER	SER	5 - 298	5 - 298
32	16	16	LEU	LEU	SER	SER	5 - 298	5 - 298
33	17	17	LEU	LEU	ALA	ALA	5 - 297	5 - 297
34	17	17	LEU	LEU	ALA	ALA	5 - 297	5 - 297
35	18	18	LEU	LEU	SER	SER	5 - 298	5 - 298
36	18	18	LEU	LEU	SER	SER	5 - 298	5 - 298
37	19	19	THR	THR	SER	SER	3 - 298	3 - 298
38	19	19	THR	THR	SER	SER	3 - 298	3 - 298
39	20	20	LEU	LEU	SER	SER	5 - 298	5 - 298
40	20	20	LEU	LEU	SER	SER	5 - 298	5 - 298
41	21	21	THR	THR	SER	SER	3 - 298	3 - 298
42	21	21	THR	THR	SER	SER	3 - 298	3 - 298
43	22	22	ASP	ASP	SER	SER	4 - 298	4 - 298
44	22	22	ASP	ASP	SER	SER	4 - 298	4 - 298
45	23	23	LEU	LEU	SER	SER	5 - 298	5 - 298
46	23	23	LEU	LEU	SER	SER	5 - 298	5 - 298
47	24	24	THR	THR	SER	SER	3 - 298	3 - 298
48	24	24	THR	THR	SER	SER	3 - 298	3 - 298
49	25	25	LEU	LEU	SER	SER	5 - 298	5 - 298
50	25	25	LEU	LEU	SER	SER	5 - 298	5 - 298
51	26	26	LEU	LEU	SER	SER	5 - 298	5 - 298
52	26	26	LEU	LEU	SER	SER	5 - 298	5 - 298
53	27	27	LEU	LEU	SER	SER	5 - 298	5 - 298
54	27	27	LEU	LEU	SER	SER	5 - 298	5 - 298
55	28	28	LEU	LEU	SER	SER	5 - 298	5 - 298
56	28	28	LEU	LEU	SER	SER	5 - 298	5 - 298
57	29	29	LEU	LEU	SER	SER	5 - 298	5 - 298
58	29	29	LEU	LEU	SER	SER	5 - 298	5 - 298
59	30	30	LEU	LEU	SER	SER	5 - 298	5 - 298
60	30	30	LEU	LEU	SER	SER	5 - 298	5 - 298
61	31	31	LEU	LEU	ALA	ALA	5 - 297	5 - 297
62	31	31	LEU	LEU	ALA	ALA	5 - 297	5 - 297
63	32	32	THR	THR	SER	SER	3 - 298	3 - 298
64	32	32	THR	THR	SER	SER	3 - 298	3 - 298
65	33	33	ASP	ASP	SER	SER	4 - 298	4 - 298
66	33	33	ASP	ASP	SER	SER	4 - 298	4 - 298
67	34	34	LEU	LEU	SER	SER	5 - 298	5 - 298
68	34	34	LEU	LEU	SER	SER	5 - 298	5 - 298
69	35	35	THR	THR	SER	SER	3 - 298	3 - 298
70	35	35	THR	THR	SER	SER	3 - 298	3 - 298
71	36	36	LEU	LEU	SER	SER	5 - 298	5 - 298
72	36	36	LEU	LEU	SER	SER	5 - 298	5 - 298
73	37	37	LEU	LEU	SER	SER	5 - 298	5 - 298
74	37	37	LEU	LEU	SER	SER	5 - 298	5 - 298
75	38	38	LEU	LEU	SER	SER	5 - 298	5 - 298
76	38	38	LEU	LEU	SER	SER	5 - 298	5 - 298
77	39	39	LEU	LEU	ALA	ALA	5 - 297	5 - 297
78	39	39	LEU	LEU	ALA	ALA	5 - 297	5 - 297
79	40	40	ASP	ASP	SER	SER	4 - 298	4 - 298
80	40	40	ASP	ASP	SER	SER	4 - 298	4 - 298
81	41	41	LEU	LEU	SER	SER	5 - 298	5 - 298
82	41	41	LEU	LEU	SER	SER	5 - 298	5 - 298
83	42	42	THR	THR	SER	SER	3 - 298	3 - 298
84	42	42	THR	THR	SER	SER	3 - 298	3 - 298
85	43	43	LEU	LEU	SER	SER	5 - 298	5 - 298
86	43	43	LEU	LEU	SER	SER	5 - 298	5 - 298
87	44	44	ASP	ASP	SER	SER	4 - 298	4 - 298
88	44	44	ASP	ASP	SER	SER	4 - 298	4 - 298
89	45	45	LEU	LEU	SER	SER	5 - 298	5 - 298
90	45	45	LEU	LEU	SER	SER	5 - 298	5 - 298

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
29	Local NCS retraints between domains: 57 58
30	Local NCS retraints between domains: 59 60
31	Local NCS retraints between domains: 61 62
32	Local NCS retraints between domains: 63 64
33	Local NCS retraints between domains: 65 66
34	Local NCS retraints between domains: 67 68
35	Local NCS retraints between domains: 69 70
36	Local NCS retraints between domains: 71 72
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90

#1: Protein	Mono-ethylhexylphthalate hydrolase Mass: 33066.473 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhodococcus sp. EG-5 (bacteria) / Gene: mehpH / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0U5ADH4
#2: Chemical	ChemComp-NPO / P-NITROPHENOL Mass: 139.109 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₅NO₃ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: H₂O
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: 3.14 Å³/Da / Density % sol: 60.77 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.4 / Details: 0.1M Sodium Malonate pH 7.4 20% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.54184 Å
Detector	Type: RIGAKU HyPix-6000HE / Detector: PIXEL / Date: Sep 24, 2025
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.54184 Å / Relative weight: 1
Reflection	Resolution: 2.8→24.292 Å / Num. obs: 101792 / % possible obs: 99.65 % / Redundancy: 9.8 % / CC_1/2: 0.968 / Net I/σ(I): 9.2
Reflection shell	Resolution: 2.8→2.9 Å / Num. unique obs: 10063 / CC_1/2: 0.831

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0425	refinement
CrysalisPro		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.8→24.292 Å / Cor.coef. F_o:F_c: 0.797 / Cor.coef. F_o:F_c free: 0.761 / SU B: 31.363 / SU ML: 0.284 / Cross valid method: NONE / ESU R: 0.274 / ESU R Free: 0.085
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2937	5006	4.92 %
R_work	0.2723	96741	-
all	0.273	-	-
obs	-	101747	99.697 %

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: 31.073 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-4.575 Å²	-0 Å²	-0 Å²
2-	-	-0.4 Å²	0 Å²
3-	-	-	4.974 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→24.292 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22175	0	10	4	22189

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.012	22675
X-RAY DIFFRACTION	r_bond_other_d	0	0.016	21471
X-RAY DIFFRACTION	r_angle_refined_deg	1.383	1.811	30806
X-RAY DIFFRACTION	r_angle_other_deg	0.456	1.748	49371
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.776	5	2881
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	9.16	5	153
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.414	10	3593
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	14.318	10	979
X-RAY DIFFRACTION	r_chiral_restr	0.067	0.2	3459
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	26930
X-RAY DIFFRACTION	r_gen_planes_other	0.008	0.02	5118
X-RAY DIFFRACTION	r_nbd_refined	0.218	0.2	4296
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.208	0.2	18038
X-RAY DIFFRACTION	r_nbtor_refined	0.179	0.2	11102
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.077	0.2	11527
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.147	0.2	247
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.031	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.206	0.2	66
X-RAY DIFFRACTION	r_nbd_other	0.247	0.2	387
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.232	0.2	21
X-RAY DIFFRACTION	r_mcbond_it	0.686	1.721	11584
X-RAY DIFFRACTION	r_mcbond_other	0.685	1.721	11584
X-RAY DIFFRACTION	r_mcangle_it	1.034	3.092	14445
X-RAY DIFFRACTION	r_mcangle_other	1.034	3.092	14446
X-RAY DIFFRACTION	r_scbond_it	0.655	1.75	11091
X-RAY DIFFRACTION	r_scbond_other	0.655	1.75	11092
X-RAY DIFFRACTION	r_scangle_it	0.993	3.214	16361
X-RAY DIFFRACTION	r_scangle_other	0.993	3.214	16362
X-RAY DIFFRACTION	r_lrange_it	1.328	16.53	24092
X-RAY DIFFRACTION	r_lrange_other	1.328	16.531	24093
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.086	0.05	8745
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.097	0.05	8769
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.085	0.05	8833
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.08	0.05	8897
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.086	0.05	8764
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.088	0.05	8579
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.085	0.05	8800
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.085	0.05	8828
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.08	0.05	8922
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.09	0.05	8766
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.077	0.05	8975
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.076	0.05	8861
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.079	0.05	8898
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.085	0.05	8513
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.081	0.05	8903
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.08	0.05	8881
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.079	0.05	8776
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.085	0.05	8824
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.082	0.05	8922
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.092	0.05	8772
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.079	0.05	8664
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.086	0.05	8846
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.087	0.05	8811
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.077	0.05	8898
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.079	0.05	8932
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.082	0.05	9012
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.077	0.05	8556
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.078	0.05	8947
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.08	0.05	9042
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.076	0.05	8870
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.084	0.05	8836
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.081	0.05	8627
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.082	0.05	8915
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.077	0.05	8889
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.073	0.05	8974
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.089	0.05	8490
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.082	0.05	8899
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.082	0.05	8938
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.084	0.05	8770
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.088	0.05	8543
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.084	0.05	8543
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.079	0.05	8678
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.07	0.05	8978
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.081	0.05	8870
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.077	0.05	8872

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	0.08602	0.05009
1	2	A	X-RAY DIFFRACTION	Local ncs	0.08602	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.09654	0.05009
2	4	A	X-RAY DIFFRACTION	Local ncs	0.09654	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.08463	0.05009
3	6	A	X-RAY DIFFRACTION	Local ncs	0.08463	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.08036	0.05009
4	8	A	X-RAY DIFFRACTION	Local ncs	0.08036	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.0857	0.05009
5	10	A	X-RAY DIFFRACTION	Local ncs	0.0857	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.08826	0.05009
6	12	A	X-RAY DIFFRACTION	Local ncs	0.08826	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.08496	0.05009
7	14	A	X-RAY DIFFRACTION	Local ncs	0.08496	0.05009
8	15	A	X-RAY DIFFRACTION	Local ncs	0.08498	0.05009
8	16	A	X-RAY DIFFRACTION	Local ncs	0.08498	0.05009
9	17	A	X-RAY DIFFRACTION	Local ncs	0.0802	0.05009
9	18	A	X-RAY DIFFRACTION	Local ncs	0.0802	0.05009
10	19	A	X-RAY DIFFRACTION	Local ncs	0.09012	0.05009
10	20	A	X-RAY DIFFRACTION	Local ncs	0.09012	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.07674	0.05009
11	22	A	X-RAY DIFFRACTION	Local ncs	0.07674	0.05009
12	23	A	X-RAY DIFFRACTION	Local ncs	0.07625	0.05009
12	24	A	X-RAY DIFFRACTION	Local ncs	0.07625	0.05009
13	25	A	X-RAY DIFFRACTION	Local ncs	0.07889	0.05009
13	26	A	X-RAY DIFFRACTION	Local ncs	0.07889	0.05009
14	27	A	X-RAY DIFFRACTION	Local ncs	0.08486	0.05009
14	28	A	X-RAY DIFFRACTION	Local ncs	0.08486	0.05009
15	29	A	X-RAY DIFFRACTION	Local ncs	0.08057	0.05009
15	30	A	X-RAY DIFFRACTION	Local ncs	0.08057	0.05009
16	31	A	X-RAY DIFFRACTION	Local ncs	0.08041	0.05009
16	32	A	X-RAY DIFFRACTION	Local ncs	0.08041	0.05009
17	33	A	X-RAY DIFFRACTION	Local ncs	0.07907	0.05009
17	34	A	X-RAY DIFFRACTION	Local ncs	0.07907	0.05009
18	35	A	X-RAY DIFFRACTION	Local ncs	0.0848	0.05009
18	36	A	X-RAY DIFFRACTION	Local ncs	0.0848	0.05009
19	37	A	X-RAY DIFFRACTION	Local ncs	0.08165	0.05009
19	38	A	X-RAY DIFFRACTION	Local ncs	0.08165	0.05009
20	39	A	X-RAY DIFFRACTION	Local ncs	0.09194	0.05009
20	40	A	X-RAY DIFFRACTION	Local ncs	0.09194	0.05009
21	41	A	X-RAY DIFFRACTION	Local ncs	0.07921	0.05009
21	42	A	X-RAY DIFFRACTION	Local ncs	0.07921	0.05009
22	43	A	X-RAY DIFFRACTION	Local ncs	0.0864	0.05009
22	44	A	X-RAY DIFFRACTION	Local ncs	0.0864	0.05009
23	45	A	X-RAY DIFFRACTION	Local ncs	0.08726	0.05009
23	46	A	X-RAY DIFFRACTION	Local ncs	0.08726	0.05009
24	47	A	X-RAY DIFFRACTION	Local ncs	0.07717	0.05009
24	48	A	X-RAY DIFFRACTION	Local ncs	0.07717	0.05009
25	49	A	X-RAY DIFFRACTION	Local ncs	0.07939	0.05009
25	50	A	X-RAY DIFFRACTION	Local ncs	0.07939	0.05009
26	51	A	X-RAY DIFFRACTION	Local ncs	0.08191	0.05009
26	52	A	X-RAY DIFFRACTION	Local ncs	0.08191	0.05009
27	53	A	X-RAY DIFFRACTION	Local ncs	0.07737	0.05009
27	54	A	X-RAY DIFFRACTION	Local ncs	0.07737	0.05009
28	55	A	X-RAY DIFFRACTION	Local ncs	0.07849	0.05009
28	56	A	X-RAY DIFFRACTION	Local ncs	0.07849	0.05009
29	57	A	X-RAY DIFFRACTION	Local ncs	0.08039	0.05009
29	58	A	X-RAY DIFFRACTION	Local ncs	0.08039	0.05009
30	59	A	X-RAY DIFFRACTION	Local ncs	0.07594	0.05009
30	60	A	X-RAY DIFFRACTION	Local ncs	0.07594	0.05009
31	61	A	X-RAY DIFFRACTION	Local ncs	0.08439	0.05009
31	62	A	X-RAY DIFFRACTION	Local ncs	0.08439	0.05009
32	63	A	X-RAY DIFFRACTION	Local ncs	0.08119	0.05009
32	64	A	X-RAY DIFFRACTION	Local ncs	0.08119	0.05009
33	65	A	X-RAY DIFFRACTION	Local ncs	0.08178	0.05009
33	66	A	X-RAY DIFFRACTION	Local ncs	0.08178	0.05009
34	67	A	X-RAY DIFFRACTION	Local ncs	0.07749	0.05009
34	68	A	X-RAY DIFFRACTION	Local ncs	0.07749	0.05009
35	69	A	X-RAY DIFFRACTION	Local ncs	0.0733	0.05009
35	70	A	X-RAY DIFFRACTION	Local ncs	0.0733	0.05009
36	71	A	X-RAY DIFFRACTION	Local ncs	0.08934	0.05009
36	72	A	X-RAY DIFFRACTION	Local ncs	0.08934	0.05009
37	73	A	X-RAY DIFFRACTION	Local ncs	0.08188	0.05009
37	74	A	X-RAY DIFFRACTION	Local ncs	0.08188	0.05009
38	75	A	X-RAY DIFFRACTION	Local ncs	0.08179	0.05009
38	76	A	X-RAY DIFFRACTION	Local ncs	0.08179	0.05009
39	77	A	X-RAY DIFFRACTION	Local ncs	0.084	0.05009
39	78	A	X-RAY DIFFRACTION	Local ncs	0.084	0.05009
40	79	A	X-RAY DIFFRACTION	Local ncs	0.08827	0.05009
40	80	A	X-RAY DIFFRACTION	Local ncs	0.08827	0.05009
41	81	A	X-RAY DIFFRACTION	Local ncs	0.08411	0.05009
41	82	A	X-RAY DIFFRACTION	Local ncs	0.08411	0.05009
42	83	A	X-RAY DIFFRACTION	Local ncs	0.07935	0.05009
42	84	A	X-RAY DIFFRACTION	Local ncs	0.07935	0.05009
43	85	A	X-RAY DIFFRACTION	Local ncs	0.06993	0.05009
43	86	A	X-RAY DIFFRACTION	Local ncs	0.06993	0.05009
44	87	A	X-RAY DIFFRACTION	Local ncs	0.08106	0.05009
44	88	A	X-RAY DIFFRACTION	Local ncs	0.08106	0.05009
45	89	A	X-RAY DIFFRACTION	Local ncs	0.07749	0.05009
45	90	A	X-RAY DIFFRACTION	Local ncs	0.07749	0.05009

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 (%)
2.8-2.873	0.367	375	0.342	7058	X-RAY DIFFRACTION	99.812
2.873-2.951	0.376	389	0.323	6908	X-RAY DIFFRACTION	99.9178
2.951-3.037	0.351	380	0.315	6711	X-RAY DIFFRACTION	99.9718
3.037-3.13	0.309	298	0.292	6601	X-RAY DIFFRACTION	100
3.13-3.233	0.324	309	0.288	6360	X-RAY DIFFRACTION	99.97
3.233-3.346	0.317	295	0.296	6220	X-RAY DIFFRACTION	100
3.346-3.473	0.319	340	0.301	5876	X-RAY DIFFRACTION	99.9196
3.473-3.614	0.294	290	0.287	5745	X-RAY DIFFRACTION	100
3.614-3.775	0.307	281	0.291	5483	X-RAY DIFFRACTION	99.9827
3.775-3.959	0.272	296	0.261	5234	X-RAY DIFFRACTION	99.8736
3.959-4.173	0.239	245	0.239	5014	X-RAY DIFFRACTION	99.924
4.173-4.426	0.279	234	0.247	4786	X-RAY DIFFRACTION	100
4.426-4.732	0.231	216	0.231	4456	X-RAY DIFFRACTION	99.9145
4.732-5.111	0.271	231	0.228	4163	X-RAY DIFFRACTION	99.8183
5.111-5.598	0.29	193	0.247	3844	X-RAY DIFFRACTION	99.9505
5.598-6.258	0.295	173	0.259	3508	X-RAY DIFFRACTION	100
6.258-7.225	0.28	169	0.256	3084	X-RAY DIFFRACTION	100
7.225-8.845	0.22	138	0.208	2633	X-RAY DIFFRACTION	99.7121
8-10	0.2	113	0.181	2057	X-RAY DIFFRACTION	99.4956

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	0.7884	-0.178	-0.3469	0.0545	0.0046	2.4741	-0.0373	-0.0552	-0.1499	0.0249	-0.0103	0.0158	0.1153	0.1389	0.0476	0.0479	0.0034	-0.0192	0.147	0.0014	0.1417	-111.3221	-53.3913	101.0916
2	0.5632	0.0644	-0.21	0.6165	0.3097	1.8172	-0.0161	0.1324	-0.0013	-0.0613	0.0258	-0.0268	-0.0167	0.089	-0.0097	0.0071	-0.0046	-0.0064	0.1878	0.0158	0.1027	-98.2771	-53.5064	62.2588
3	1.1238	0.2213	-0.3397	0.0482	0.016	2.1304	0.0135	-0.0761	-0.0826	0.0095	-0.0358	-0.0137	0.1564	-0.0075	0.0223	0.0146	0.0044	-0.0115	0.1785	-0.0122	0.0994	-74.5844	-56.2901	24.1667
4	0.5858	0.0821	-0.4124	0.5168	0.0777	2.0431	0.0171	0.1197	0.0084	-0.0725	0.0278	0.0388	-0.1105	-0.2295	-0.045	0.0158	0.012	-0.0097	0.1088	0.0046	0.0928	-63.4515	-49.9414	-14.7463
5	0.2297	-0.458	-0.3287	0.9376	0.5554	2.4087	0.009	0.0458	-0.0697	-0.0347	-0.069	0.1509	-0.1295	-0.1768	0.06	0.0971	0.0291	-0.0209	0.0556	-0.0007	0.133	-134.4433	-38.8097	52.8333
6	0.8359	0.079	-0.1386	0.4333	-0.4586	1.7798	-0.0067	-0.1142	0.0325	0.11	-0.0276	0.024	-0.1214	-0.0805	0.0343	0.0925	-0.004	-0.0032	0.0328	0.0002	0.0994	-46.0069	-38.7213	52.9373
7	0.2101	0.4088	-0.0766	0.8154	-0.3249	1.869	-0.0454	-0.0024	-0.0502	-0.1086	-0.0133	-0.0898	0.0182	0.0944	0.0587	0.1869	-0.0222	-0.0012	0.0178	-0.0213	0.1094	-35.9175	-30.6435	14.1929
8	0.5756	0.2268	-0.4739	0.9258	0.1988	2.4234	0.0371	-0.088	0.053	0.1166	-0.0178	-0.0182	-0.1793	0.0579	-0.0193	0.1908	0.0373	-0.0216	0.0239	-0.0082	0.0922	-139.9338	-26.6917	91.6242
9	0.9601	-0.1633	0.2899	0.651	-0.1187	1.7676	0.0176	-0.1314	-0.0025	0.0478	-0.0067	0.0333	0.0916	-0.0054	-0.0109	0.3124	-0.0446	0.0071	0.0268	0.0094	0.1071	-29.0576	-7.4405	-23.7155
10	0.0611	-0.2437	0.2686	1.4064	-0.2677	3.0233	0.0221	0.0388	0.0304	-0.1187	-0.0981	-0.2514	0.1522	0.2803	0.076	0.2491	-0.0004	0.0159	0.0329	0.008	0.167	-25.6876	5.323	-62.4189

Refinement TLS group

Selection: ALL

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