PDB-12ki: Designed pentameric proton channel LLQL I13S

ID or keywords:

Entry

Database: PDB / ID: 12ki

Title

Designed pentameric proton channel LLQL I13S

Components

Proton channel LLQL I13S

Keywords

MEMBRANE PROTEIN / proton channel / helical bundle / designed protein

Function / homology

(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate / DI(HYDROXYETHYL)ETHER

Function and homology information

Biological species

synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Jacob, N.P. / Kratochvil, H.T.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Engineered Channel Asymmetry Extends Hydrogen-Bonding Networks for Proton Conduction
Authors: Jacob, N.P. / Silverman, V.T. / Prida, G. / Kratochvil, H.T.

History

Deposition	Apr 9, 2026	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 6, 2026	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	12ki.cif.gz	68 KB	Display	PDBx/mmCIF format
PDB format	pdb12ki.ent.gz	49.7 KB	Display	PDB format
PDBx/mmJSON format	12ki.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/2k/12ki ftp://data.pdbj.org/pub/pdb/validation_reports/2k/12ki	HTTPS FTP

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Related structure data

Related structure data	12jrC 12jsC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#259 - Jul 2021 Designed Proteins and Citizen Science similarity (1) #70 - Oct 2005 Designer Proteins similarity (1) #217 - Jan 2018 Opioid Receptors similarity (1) #164 - Aug 2013 Serotonin Receptor similarity (1) #199 - Jul 2016 Monellin similarity (1) #208 - Apr 2017 Glucose Transporters similarity (1) #27 - Mar 2002 Bacteriorhodopsin similarity (1)

Deposited unit

A: Proton channel LLQL I13S

B: Proton channel LLQL I13S

C: Proton channel LLQL I13S

D: Proton channel LLQL I13S

E: Proton channel LLQL I13S

F: Proton channel LLQL I13S

G: Proton channel LLQL I13S

H: Proton channel LLQL I13S

I: Proton channel LLQL I13S

J: Proton channel LLQL I13S

hetero molecules

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

1

A: Proton channel LLQL I13S

B: Proton channel LLQL I13S

C: Proton channel LLQL I13S

D: Proton channel LLQL I13S

E: Proton channel LLQL I13S

hetero molecules

defined by author&software
Evidence: Assembly was experimentally validated using denaturing SDS-PAGE gel electrophoresis
15.6 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: Proton channel LLQL I13S

G: Proton channel LLQL I13S

H: Proton channel LLQL I13S

I: Proton channel LLQL I13S

J: Proton channel LLQL I13S

hetero molecules

defined by author&software
15.4 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	41.181, 85.409, 87.192
Angle α, β, γ (deg.)	90, 90, 90
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Beg auth comp-ID: ASP / Beg label comp-ID: ASP

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

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/peptide	Proton channel LLQL I13S Mass: 3019.750 Da / Num. of mol.: 10 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#2: Chemical	ChemComp-OLC / (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate / 1-Oleoyl-R-glycerol Mass: 356.540 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂₁H₄₀O₄
#3: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#4: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 9 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
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: 2.56 Å³/Da / Density % sol: 51.9 %
Crystal grow	Temperature: 293 K / Method: lipidic cubic phase Details: 6% EG, 0.1 M NaCacod pH 6, 6.6% PEG 8K, 0.15 M ZnAcet

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL12-1 / Wavelength: 0.97946 Å
Detector	Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Apr 2, 2024
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97946 Å / Relative weight: 1
Reflection	Resolution: 2.24→61.014 Å / Num. obs: 14299 / % possible obs: 92.7 % / Redundancy: 6.5 % / CC_1/2: 0.999 / Net I/σ(I): 4.8
Reflection shell	Resolution: 2.24→2.31 Å / Redundancy: 6.5 % / Mean I/σ(I) obs: 0.5 / Num. unique obs: 1141 / CC_1/2: 0.406 / % possible all: 81.3

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0431 (refmacat 0.4.126)	refinement
Aimless	0.8.2	data scaling
DIALS	3.23.0-g7aff524e7-release	data reduction
PHASER	2.8.3	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.8→61.014 Å / Cor.coef. F_o:F_c: 0.947 / Cor.coef. F_o:F_c free: 0.92 / SU B: 14.517 / SU ML: 0.292 / Cross valid method: FREE R-VALUE / ESU R Free: 0.453 / Details: Hydrogens have not been used

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2783	354	4.797 %	RANDOM
R_work	0.2424	7025	-	-
all	0.244	-	-	-
obs	-	7379	91.881 %	-

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: 48.385 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.657 Å²	0 Å²	-0 Å²
2-	-	-0.962 Å²	0 Å²
3-	-	-	0.304 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→61.014 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	2116	0	48	9	2173

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.012	2198
X-RAY DIFFRACTION	r_angle_refined_deg	1.829	1.787	2961
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.916	5	247
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	5.041	5	10
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.253	10	404
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	15.811	10	68
X-RAY DIFFRACTION	r_chiral_restr	0.142	0.2	391
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	1474
X-RAY DIFFRACTION	r_nbd_refined	0.219	0.2	1002
X-RAY DIFFRACTION	r_nbtor_refined	0.318	0.2	1527
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.068	0.2	66
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.428	0.2	97
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.282	0.2	5
X-RAY DIFFRACTION	r_mcbond_it	5.376	4.36	1020
X-RAY DIFFRACTION	r_mcangle_it	8.505	7.722	1256
X-RAY DIFFRACTION	r_scbond_it	7.04	5.162	1178
X-RAY DIFFRACTION	r_scangle_it	10.544	9.216	1705
X-RAY DIFFRACTION	r_lrange_it	15.374	72.023	3431
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.091	0.05	778
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.117	0.05	746
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.073	0.05	767
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.106	0.05	762
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.067	0.05	737
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.075	0.05	774
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.085	0.05	724
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.082	0.05	724
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.115	0.05	761
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.112	0.05	746
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.099	0.05	764
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.099	0.05	760
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.081	0.05	733
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.06	0.05	781
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.083	0.05	727
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.087	0.05	724
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.093	0.05	763
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.112	0.05	760
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.105	0.05	758
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.086	0.05	728
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.125	0.05	751
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.063	0.05	728
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.071	0.05	722
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.1	0.05	754
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.116	0.05	761
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.086	0.05	723
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.087	0.05	773
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.066	0.05	730
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.075	0.05	728
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.121	0.05	762
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.088	0.05	734
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.109	0.05	771
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.087	0.05	720
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.096	0.05	722
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.053	0.05	786
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.072	0.05	736
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.097	0.05	746
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.102	0.05	749
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.089	0.05	732
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.082	0.05	722
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.081	0.05	723
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.11	0.05	771
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.081	0.05	747
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.085	0.05	720
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.096	0.05	722

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	0.09124	0.05006
1	2	B	X-RAY DIFFRACTION	Local ncs	0.09124	0.05006
2	3	A	X-RAY DIFFRACTION	Local ncs	0.11679	0.05005
2	4	C	X-RAY DIFFRACTION	Local ncs	0.11679	0.05005
3	5	A	X-RAY DIFFRACTION	Local ncs	0.07277	0.05006
3	6	D	X-RAY DIFFRACTION	Local ncs	0.07277	0.05006
4	7	A	X-RAY DIFFRACTION	Local ncs	0.10602	0.05006
4	8	E	X-RAY DIFFRACTION	Local ncs	0.10602	0.05006
5	9	A	X-RAY DIFFRACTION	Local ncs	0.06669	0.05006
5	10	F	X-RAY DIFFRACTION	Local ncs	0.06669	0.05006
6	11	A	X-RAY DIFFRACTION	Local ncs	0.07518	0.05006
6	12	G	X-RAY DIFFRACTION	Local ncs	0.07518	0.05006
7	13	A	X-RAY DIFFRACTION	Local ncs	0.08532	0.05006
7	14	H	X-RAY DIFFRACTION	Local ncs	0.08532	0.05006
8	15	A	X-RAY DIFFRACTION	Local ncs	0.08233	0.05006
8	16	I	X-RAY DIFFRACTION	Local ncs	0.08233	0.05006
9	17	A	X-RAY DIFFRACTION	Local ncs	0.11484	0.05006
9	18	J	X-RAY DIFFRACTION	Local ncs	0.11484	0.05006
10	19	B	X-RAY DIFFRACTION	Local ncs	0.11178	0.05005
10	20	C	X-RAY DIFFRACTION	Local ncs	0.11178	0.05005
11	21	B	X-RAY DIFFRACTION	Local ncs	0.0985	0.05006
11	22	D	X-RAY DIFFRACTION	Local ncs	0.0985	0.05006
12	23	B	X-RAY DIFFRACTION	Local ncs	0.0992	0.05006
12	24	E	X-RAY DIFFRACTION	Local ncs	0.0992	0.05006
13	25	B	X-RAY DIFFRACTION	Local ncs	0.08138	0.05006
13	26	F	X-RAY DIFFRACTION	Local ncs	0.08138	0.05006
14	27	B	X-RAY DIFFRACTION	Local ncs	0.06033	0.05006
14	28	G	X-RAY DIFFRACTION	Local ncs	0.06033	0.05006
15	29	B	X-RAY DIFFRACTION	Local ncs	0.08326	0.05006
15	30	H	X-RAY DIFFRACTION	Local ncs	0.08326	0.05006
16	31	B	X-RAY DIFFRACTION	Local ncs	0.0866	0.05006
16	32	I	X-RAY DIFFRACTION	Local ncs	0.0866	0.05006
17	33	B	X-RAY DIFFRACTION	Local ncs	0.09315	0.05006
17	34	J	X-RAY DIFFRACTION	Local ncs	0.09315	0.05006
18	35	C	X-RAY DIFFRACTION	Local ncs	0.1116	0.05005
18	36	D	X-RAY DIFFRACTION	Local ncs	0.1116	0.05005
19	37	C	X-RAY DIFFRACTION	Local ncs	0.10468	0.05005
19	38	E	X-RAY DIFFRACTION	Local ncs	0.10468	0.05005
20	39	C	X-RAY DIFFRACTION	Local ncs	0.08561	0.05005
20	40	F	X-RAY DIFFRACTION	Local ncs	0.08561	0.05005
21	41	C	X-RAY DIFFRACTION	Local ncs	0.1247	0.05005
21	42	G	X-RAY DIFFRACTION	Local ncs	0.1247	0.05005
22	43	C	X-RAY DIFFRACTION	Local ncs	0.06309	0.05006
22	44	H	X-RAY DIFFRACTION	Local ncs	0.06309	0.05006
23	45	C	X-RAY DIFFRACTION	Local ncs	0.07066	0.05005
23	46	I	X-RAY DIFFRACTION	Local ncs	0.07066	0.05005
24	47	C	X-RAY DIFFRACTION	Local ncs	0.09952	0.05005
24	48	J	X-RAY DIFFRACTION	Local ncs	0.09952	0.05005
25	49	D	X-RAY DIFFRACTION	Local ncs	0.11586	0.05006
25	50	E	X-RAY DIFFRACTION	Local ncs	0.11586	0.05006
26	51	D	X-RAY DIFFRACTION	Local ncs	0.08566	0.05006
26	52	F	X-RAY DIFFRACTION	Local ncs	0.08566	0.05006
27	53	D	X-RAY DIFFRACTION	Local ncs	0.08729	0.05006
27	54	G	X-RAY DIFFRACTION	Local ncs	0.08729	0.05006
28	55	D	X-RAY DIFFRACTION	Local ncs	0.06561	0.05006
28	56	H	X-RAY DIFFRACTION	Local ncs	0.06561	0.05006
29	57	D	X-RAY DIFFRACTION	Local ncs	0.07548	0.05005
29	58	I	X-RAY DIFFRACTION	Local ncs	0.07548	0.05005
30	59	D	X-RAY DIFFRACTION	Local ncs	0.12109	0.05005
30	60	J	X-RAY DIFFRACTION	Local ncs	0.12109	0.05005
31	61	E	X-RAY DIFFRACTION	Local ncs	0.08849	0.05005
31	62	F	X-RAY DIFFRACTION	Local ncs	0.08849	0.05005
32	63	E	X-RAY DIFFRACTION	Local ncs	0.1088	0.05006
32	64	G	X-RAY DIFFRACTION	Local ncs	0.1088	0.05006
33	65	E	X-RAY DIFFRACTION	Local ncs	0.08685	0.05005
33	66	H	X-RAY DIFFRACTION	Local ncs	0.08685	0.05005
34	67	E	X-RAY DIFFRACTION	Local ncs	0.09612	0.05005
34	68	I	X-RAY DIFFRACTION	Local ncs	0.09612	0.05005
35	69	E	X-RAY DIFFRACTION	Local ncs	0.05297	0.05006
35	70	J	X-RAY DIFFRACTION	Local ncs	0.05297	0.05006
36	71	F	X-RAY DIFFRACTION	Local ncs	0.07192	0.05006
36	72	G	X-RAY DIFFRACTION	Local ncs	0.07192	0.05006
37	73	F	X-RAY DIFFRACTION	Local ncs	0.0971	0.05006
37	74	H	X-RAY DIFFRACTION	Local ncs	0.0971	0.05006
38	75	F	X-RAY DIFFRACTION	Local ncs	0.10182	0.05005
38	76	I	X-RAY DIFFRACTION	Local ncs	0.10182	0.05005
39	77	F	X-RAY DIFFRACTION	Local ncs	0.08874	0.05005
39	78	J	X-RAY DIFFRACTION	Local ncs	0.08874	0.05005
40	79	G	X-RAY DIFFRACTION	Local ncs	0.08244	0.05006
40	80	H	X-RAY DIFFRACTION	Local ncs	0.08244	0.05006
41	81	G	X-RAY DIFFRACTION	Local ncs	0.0806	0.05005
41	82	I	X-RAY DIFFRACTION	Local ncs	0.0806	0.05005
42	83	G	X-RAY DIFFRACTION	Local ncs	0.11017	0.05005
42	84	J	X-RAY DIFFRACTION	Local ncs	0.11017	0.05005
43	85	H	X-RAY DIFFRACTION	Local ncs	0.08082	0.05005
43	86	I	X-RAY DIFFRACTION	Local ncs	0.08082	0.05005
44	87	H	X-RAY DIFFRACTION	Local ncs	0.08515	0.05005
44	88	J	X-RAY DIFFRACTION	Local ncs	0.08515	0.05005
45	89	I	X-RAY DIFFRACTION	Local ncs	0.09622	0.05005
45	90	J	X-RAY DIFFRACTION	Local ncs	0.09622	0.05005

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
2.8-2.873	0.307	30	0.272	532	0.274	567	0.936	0.951	99.1182	0.242
2.873-2.951	0.305	21	0.258	546	0.26	580	0.941	0.961	97.7586	0.225
2.951-3.036	0.224	18	0.256	484	0.254	532	0.975	0.962	94.3609	0.216
3.036-3.13	0.246	38	0.233	478	0.234	546	0.97	0.971	94.5055	0.189
3.13-3.232	0.331	28	0.217	482	0.224	512	0.958	0.977	99.6094	0.169
3.232-3.345	0.241	33	0.209	466	0.211	501	0.962	0.979	99.6008	0.163
3.345-3.471	0.279	14	0.214	307	0.216	495	0.973	0.974	64.8485	0.165
3.471-3.612	0.261	25	0.232	431	0.234	456	0.965	0.973	100	0.186
3.612-3.772	0.133	7	0.213	279	0.211	466	0.983	0.974	61.3734	0.178
3.772-3.956	0.278	19	0.241	250	0.242	421	0.94	0.971	63.8955	0.217
3.956-4.169	0.211	19	0.234	400	0.233	421	0.973	0.97	99.5249	0.206
4.169-4.42	0.263	16	0.244	369	0.245	387	0.973	0.975	99.4832	0.222
4.42-4.724	0.271	16	0.251	349	0.252	370	0.966	0.972	98.6487	0.233
4.724-5.1	0.176	12	0.227	329	0.225	354	0.979	0.971	96.3277	0.211
5.1-5.582	0.369	13	0.247	299	0.252	324	0.936	0.967	96.2963	0.217
5.582-6.235	0.352	10	0.318	258	0.319	292	0.944	0.953	91.7808	0.251
6.235-7.187	0.463	16	0.309	252	0.317	269	0.956	0.963	99.6283	0.264
7.187-8.772	0.434	8	0.196	219	0.201	228	0.842	0.988	99.5614	0.217
8.772-12.279	0.343	10	0.216	175	0.221	186	0.967	0.975	99.4624	0.23
12.279-61.014	0.311	1	0.321	114	0.321	118		0.955	97.4576	0.377

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