PDB-12jr: Designed pentameric proton channel LQLL I6S/I13S

ID or keywords:

Entry

Database: PDB / ID: 12jr

Title

Designed pentameric proton channel LQLL I6S/I13S

Components

Proton channel LQLL I6S/I13S

Keywords

MEMBRANE PROTEIN / proton channel / helical bundle / designed protein

Function / homology

TRIETHYLENE GLYCOL

Function and homology information

Biological species

synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.25 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 8, 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	12jr.cif.gz	118.5 KB	Display	PDBx/mmCIF format
PDB format	pdb12jr.ent.gz	91.8 KB	Display	PDB format
PDBx/mmJSON format	12jr.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/2j/12jr ftp://data.pdbj.org/pub/pdb/validation_reports/2j/12jr	HTTPS FTP

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Related structure data

Related structure data	12jsC 12kiC 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)

Deposited unit

A: Proton channel LQLL I6S/I13S

B: Proton channel LQLL I6S/I13S

C: Proton channel LQLL I6S/I13S

D: Proton channel LQLL I6S/I13S

E: Proton channel LQLL I6S/I13S

F: Proton channel LQLL I6S/I13S

G: Proton channel LQLL I6S/I13S

H: Proton channel LQLL I6S/I13S

I: Proton channel LQLL I6S/I13S

J: Proton channel LQLL I6S/I13S

hetero molecules

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

1

A: Proton channel LQLL I6S/I13S

B: Proton channel LQLL I6S/I13S

C: Proton channel LQLL I6S/I13S

D: Proton channel LQLL I6S/I13S

E: Proton channel LQLL I6S/I13S

hetero molecules

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

2

F: Proton channel LQLL I6S/I13S

G: Proton channel LQLL I6S/I13S

H: Proton channel LQLL I6S/I13S

I: Proton channel LQLL I6S/I13S

J: Proton channel LQLL I6S/I13S

hetero molecules

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

Unit cell

Length a, b, c (Å)	40.864, 45.093, 47.515
Angle α, β, γ (deg.)	117.733, 99.481, 106.016
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	GLY	GLY	A	A	2 - 26	2 - 26
2	1	1	SER	SER	GLY	GLY	B	B	2 - 26	2 - 26
3	2	2	SER	SER	LEU	LEU	A	A	2 - 24	2 - 24
4	2	2	SER	SER	LEU	LEU	C	C	2 - 24	2 - 24
5	3	3	SER	SER	GLY	GLY	A	A	2 - 26	2 - 26
6	3	3	SER	SER	GLY	GLY	D	D	2 - 26	2 - 26
7	4	4	SER	SER	ARG	ARG	A	A	2 - 25	2 - 25
8	4	4	SER	SER	ARG	ARG	E	E	2 - 25	2 - 25
9	5	5	SER	SER	LEU	LEU	A	A	2 - 24	2 - 24
10	5	5	SER	SER	LEU	LEU	F	F	2 - 24	2 - 24
11	6	6	SER	SER	ARG	ARG	A	A	2 - 25	2 - 25
12	6	6	SER	SER	ARG	ARG	G	G	2 - 25	2 - 25
13	7	7	SER	SER	GLY	GLY	A	A	2 - 26	2 - 26
14	7	7	SER	SER	GLY	GLY	H	H	2 - 26	2 - 26
15	8	8	SER	SER	LEU	LEU	A	A	2 - 24	2 - 24
16	8	8	SER	SER	LEU	LEU	I	I	2 - 24	2 - 24
17	9	9	SER	SER	LEU	LEU	A	A	2 - 24	2 - 24
18	9	9	SER	SER	LEU	LEU	J	J	2 - 24	2 - 24
19	10	10	SER	SER	LEU	LEU	B	B	2 - 24	2 - 24
20	10	10	SER	SER	LEU	LEU	C	C	2 - 24	2 - 24
21	11	11	SER	SER	GLY	GLY	B	B	2 - 26	2 - 26
22	11	11	SER	SER	GLY	GLY	D	D	2 - 26	2 - 26
23	12	12	SER	SER	ARG	ARG	B	B	2 - 25	2 - 25
24	12	12	SER	SER	ARG	ARG	E	E	2 - 25	2 - 25
25	13	13	SER	SER	LEU	LEU	B	B	2 - 24	2 - 24
26	13	13	SER	SER	LEU	LEU	F	F	2 - 24	2 - 24
27	14	14	SER	SER	ARG	ARG	B	B	2 - 25	2 - 25
28	14	14	SER	SER	ARG	ARG	G	G	2 - 25	2 - 25
29	15	15	SER	SER	GLY	GLY	B	B	2 - 26	2 - 26
30	15	15	SER	SER	GLY	GLY	H	H	2 - 26	2 - 26
31	16	16	SER	SER	LEU	LEU	B	B	2 - 24	2 - 24
32	16	16	SER	SER	LEU	LEU	I	I	2 - 24	2 - 24
33	17	17	SER	SER	LEU	LEU	B	B	2 - 24	2 - 24
34	17	17	SER	SER	LEU	LEU	J	J	2 - 24	2 - 24
35	18	18	SER	SER	LEU	LEU	C	C	2 - 24	2 - 24
36	18	18	SER	SER	LEU	LEU	D	D	2 - 24	2 - 24
37	19	19	ASP	ASP	LEU	LEU	C	C	1 - 24	1 - 24
38	19	19	ASP	ASP	LEU	LEU	E	E	1 - 24	1 - 24
39	20	20	SER	SER	LEU	LEU	C	C	2 - 24	2 - 24
40	20	20	SER	SER	LEU	LEU	F	F	2 - 24	2 - 24
41	21	21	ASP	ASP	LEU	LEU	C	C	1 - 24	1 - 24
42	21	21	ASP	ASP	LEU	LEU	G	G	1 - 24	1 - 24
43	22	22	SER	SER	LEU	LEU	C	C	2 - 24	2 - 24
44	22	22	SER	SER	LEU	LEU	H	H	2 - 24	2 - 24
45	23	23	SER	SER	LEU	LEU	C	C	2 - 24	2 - 24
46	23	23	SER	SER	LEU	LEU	I	I	2 - 24	2 - 24
47	24	24	SER	SER	LEU	LEU	C	C	2 - 24	2 - 24
48	24	24	SER	SER	LEU	LEU	J	J	2 - 24	2 - 24
49	25	25	SER	SER	ARG	ARG	D	D	2 - 25	2 - 25
50	25	25	SER	SER	ARG	ARG	E	E	2 - 25	2 - 25
51	26	26	SER	SER	LEU	LEU	D	D	2 - 24	2 - 24
52	26	26	SER	SER	LEU	LEU	F	F	2 - 24	2 - 24
53	27	27	SER	SER	ARG	ARG	D	D	2 - 25	2 - 25
54	27	27	SER	SER	ARG	ARG	G	G	2 - 25	2 - 25
55	28	28	SER	SER	GLY	GLY	D	D	2 - 26	2 - 26
56	28	28	SER	SER	GLY	GLY	H	H	2 - 26	2 - 26
57	29	29	SER	SER	LEU	LEU	D	D	2 - 24	2 - 24
58	29	29	SER	SER	LEU	LEU	I	I	2 - 24	2 - 24
59	30	30	SER	SER	LEU	LEU	D	D	2 - 24	2 - 24
60	30	30	SER	SER	LEU	LEU	J	J	2 - 24	2 - 24
61	31	31	SER	SER	LEU	LEU	E	E	2 - 24	2 - 24
62	31	31	SER	SER	LEU	LEU	F	F	2 - 24	2 - 24
63	32	32	ASP	ASP	GLY	GLY	E	E	1 - 26	1 - 26
64	32	32	ASP	ASP	GLY	GLY	G	G	1 - 26	1 - 26
65	33	33	SER	SER	ARG	ARG	E	E	2 - 25	2 - 25
66	33	33	SER	SER	ARG	ARG	H	H	2 - 25	2 - 25
67	34	34	SER	SER	LEU	LEU	E	E	2 - 24	2 - 24
68	34	34	SER	SER	LEU	LEU	I	I	2 - 24	2 - 24
69	35	35	SER	SER	LEU	LEU	E	E	2 - 24	2 - 24
70	35	35	SER	SER	LEU	LEU	J	J	2 - 24	2 - 24
71	36	36	SER	SER	LEU	LEU	F	F	2 - 24	2 - 24
72	36	36	SER	SER	LEU	LEU	G	G	2 - 24	2 - 24
73	37	37	SER	SER	LEU	LEU	F	F	2 - 24	2 - 24
74	37	37	SER	SER	LEU	LEU	H	H	2 - 24	2 - 24
75	38	38	SER	SER	ARG	ARG	F	F	2 - 25	2 - 25
76	38	38	SER	SER	ARG	ARG	I	I	2 - 25	2 - 25
77	39	39	SER	SER	ARG	ARG	F	F	2 - 25	2 - 25
78	39	39	SER	SER	ARG	ARG	J	J	2 - 25	2 - 25
79	40	40	SER	SER	ARG	ARG	G	G	2 - 25	2 - 25
80	40	40	SER	SER	ARG	ARG	H	H	2 - 25	2 - 25
81	41	41	SER	SER	LEU	LEU	G	G	2 - 24	2 - 24
82	41	41	SER	SER	LEU	LEU	I	I	2 - 24	2 - 24
83	42	42	SER	SER	LEU	LEU	G	G	2 - 24	2 - 24
84	42	42	SER	SER	LEU	LEU	J	J	2 - 24	2 - 24
85	43	43	SER	SER	LEU	LEU	H	H	2 - 24	2 - 24
86	43	43	SER	SER	LEU	LEU	I	I	2 - 24	2 - 24
87	44	44	SER	SER	LEU	LEU	H	H	2 - 24	2 - 24
88	44	44	SER	SER	LEU	LEU	J	J	2 - 24	2 - 24
89	45	45	SER	SER	ARG	ARG	I	I	2 - 25	2 - 25
90	45	45	SER	SER	ARG	ARG	J	J	2 - 25	2 - 25

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 LQLL I6S/I13S Mass: 2993.670 Da / Num. of mol.: 10 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#2: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#3: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1 / 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: 2.35 Å³/Da / Density % sol: 47.73 %
Crystal grow	Temperature: 293 K / Method: lipidic cubic phase Details: 0.1M NaCl, 0.1M HEPES pH 7.5, 12% PEG 4K, 30% PEG 400 Cryoprotectant

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.97946 Å
Detector	Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Nov 13, 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: 1.87→39.403 Å / Num. obs: 18360 / % possible obs: 81.9 % / Redundancy: 3.9 % / CC_1/2: 0.998 / Net I/σ(I): 5.61
Reflection shell	Resolution: 1.87→1.91 Å / Mean I/σ(I) obs: 0.2 / Num. unique obs: 955 / CC_1/2: 0.117 / % possible all: 64.9

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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.dev.1265-g3515746c1	data reduction
PHASER	2.8.3	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.25→39.403 Å / Cor.coef. F_o:F_c: 0.945 / Cor.coef. F_o:F_c free: 0.907 / SU B: 6.442 / SU ML: 0.162 / Cross valid method: THROUGHOUT / ESU R: 0.5 / ESU R Free: 0.266
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2468	566	5.141 %	RANDOM
R_work	0.2069	10443	-	-
all	0.209	-	-	-
obs	-	11009	85.653 %	-

Solvent computation

Ion probe radii: 0.9 Å / Shrinkage radii: 0.9 Å / VDW probe radii: 1.3 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 38.193 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.832 Å²	-0.66 Å²	0.071 Å²
2-	-	0.359 Å²	-0.838 Å²
3-	-	-	0.205 Å²

Refinement step

Cycle: LAST / Resolution: 2.25→39.403 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	2034	0	23	1	2058

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.012	2134
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	2312
X-RAY DIFFRACTION	r_angle_refined_deg	1.24	1.787	2891
X-RAY DIFFRACTION	r_angle_other_deg	0.453	1.676	5245
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.498	5	245
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	8.094	5	8
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.8	10	381
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	17.432	10	63
X-RAY DIFFRACTION	r_chiral_restr	0.063	0.2	376
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	2298
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	530
X-RAY DIFFRACTION	r_nbd_refined	0.236	0.2	515
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.171	0.2	1888
X-RAY DIFFRACTION	r_nbtor_refined	0.209	0.2	980
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.072	0.2	1189
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.087	0.2	16
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.265	0.2	40
X-RAY DIFFRACTION	r_nbd_other	0.291	0.2	160
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.549	0.2	1
X-RAY DIFFRACTION	r_mcbond_it	5.765	3.208	1001
X-RAY DIFFRACTION	r_mcbond_other	5.756	3.208	1001
X-RAY DIFFRACTION	r_mcangle_it	7.432	5.666	1239
X-RAY DIFFRACTION	r_mcangle_other	7.431	5.673	1240
X-RAY DIFFRACTION	r_scbond_it	7.77	4.225	1133
X-RAY DIFFRACTION	r_scbond_other	7.766	4.22	1133
X-RAY DIFFRACTION	r_scangle_it	10.965	7.414	1652
X-RAY DIFFRACTION	r_scangle_other	10.962	7.414	1653
X-RAY DIFFRACTION	r_lrange_it	12.965	45.288	2470
X-RAY DIFFRACTION	r_lrange_other	12.963	45.287	2471
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.08	0.05	745
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.064	0.05	713
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.117	0.05	749
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.081	0.05	746
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.092	0.05	707
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.065	0.05	753
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.108	0.05	736
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.076	0.05	713
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.055	0.05	719
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.075	0.05	710
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.093	0.05	738
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.058	0.05	735
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.063	0.05	711
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.087	0.05	731
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.093	0.05	742
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.065	0.05	712
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.071	0.05	708
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.079	0.05	731
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.068	0.05	762
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.071	0.05	730
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.027	0.05	789
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.073	0.05	742
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.04	0.05	750
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.078	0.05	738
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.103	0.05	732
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.09	0.05	704
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.108	0.05	737
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.075	0.05	736
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.083	0.05	702
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.085	0.05	706
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.055	0.05	716
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.103	0.05	786
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.085	0.05	728
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.08	0.05	714
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.071	0.05	714
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.07	0.05	733
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.054	0.05	733
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.085	0.05	775
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.082	0.05	769
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.083	0.05	728
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.059	0.05	721
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.081	0.05	716
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.082	0.05	710
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.096	0.05	708
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.081	0.05	796

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	0.07954	0.05007
1	2	B	X-RAY DIFFRACTION	Local ncs	0.07954	0.05007
2	3	A	X-RAY DIFFRACTION	Local ncs	0.06405	0.05008
2	4	C	X-RAY DIFFRACTION	Local ncs	0.06405	0.05008
3	5	A	X-RAY DIFFRACTION	Local ncs	0.11699	0.05008
3	6	D	X-RAY DIFFRACTION	Local ncs	0.11699	0.05008
4	7	A	X-RAY DIFFRACTION	Local ncs	0.08136	0.05007
4	8	E	X-RAY DIFFRACTION	Local ncs	0.08136	0.05007
5	9	A	X-RAY DIFFRACTION	Local ncs	0.09195	0.05008
5	10	F	X-RAY DIFFRACTION	Local ncs	0.09195	0.05008
6	11	A	X-RAY DIFFRACTION	Local ncs	0.0648	0.05008
6	12	G	X-RAY DIFFRACTION	Local ncs	0.0648	0.05008
7	13	A	X-RAY DIFFRACTION	Local ncs	0.10785	0.05008
7	14	H	X-RAY DIFFRACTION	Local ncs	0.10785	0.05008
8	15	A	X-RAY DIFFRACTION	Local ncs	0.07557	0.05008
8	16	I	X-RAY DIFFRACTION	Local ncs	0.07557	0.05008
9	17	A	X-RAY DIFFRACTION	Local ncs	0.05477	0.05008
9	18	J	X-RAY DIFFRACTION	Local ncs	0.05477	0.05008
10	19	B	X-RAY DIFFRACTION	Local ncs	0.07503	0.05007
10	20	C	X-RAY DIFFRACTION	Local ncs	0.07503	0.05007
11	21	B	X-RAY DIFFRACTION	Local ncs	0.09318	0.05007
11	22	D	X-RAY DIFFRACTION	Local ncs	0.09318	0.05007
12	23	B	X-RAY DIFFRACTION	Local ncs	0.05834	0.05007
12	24	E	X-RAY DIFFRACTION	Local ncs	0.05834	0.05007
13	25	B	X-RAY DIFFRACTION	Local ncs	0.06313	0.05008
13	26	F	X-RAY DIFFRACTION	Local ncs	0.06313	0.05008
14	27	B	X-RAY DIFFRACTION	Local ncs	0.08734	0.05007
14	28	G	X-RAY DIFFRACTION	Local ncs	0.08734	0.05007
15	29	B	X-RAY DIFFRACTION	Local ncs	0.09327	0.05007
15	30	H	X-RAY DIFFRACTION	Local ncs	0.09327	0.05007
16	31	B	X-RAY DIFFRACTION	Local ncs	0.06485	0.05007
16	32	I	X-RAY DIFFRACTION	Local ncs	0.06485	0.05007
17	33	B	X-RAY DIFFRACTION	Local ncs	0.07062	0.05007
17	34	J	X-RAY DIFFRACTION	Local ncs	0.07062	0.05007
18	35	C	X-RAY DIFFRACTION	Local ncs	0.07903	0.05008
18	36	D	X-RAY DIFFRACTION	Local ncs	0.07903	0.05008
19	37	C	X-RAY DIFFRACTION	Local ncs	0.06761	0.05008
19	38	E	X-RAY DIFFRACTION	Local ncs	0.06761	0.05008
20	39	C	X-RAY DIFFRACTION	Local ncs	0.0706	0.05008
20	40	F	X-RAY DIFFRACTION	Local ncs	0.0706	0.05008
21	41	C	X-RAY DIFFRACTION	Local ncs	0.02748	0.05008
21	42	G	X-RAY DIFFRACTION	Local ncs	0.02748	0.05008
22	43	C	X-RAY DIFFRACTION	Local ncs	0.07317	0.05008
22	44	H	X-RAY DIFFRACTION	Local ncs	0.07317	0.05008
23	45	C	X-RAY DIFFRACTION	Local ncs	0.03991	0.05009
23	46	I	X-RAY DIFFRACTION	Local ncs	0.03991	0.05009
24	47	C	X-RAY DIFFRACTION	Local ncs	0.0775	0.05008
24	48	J	X-RAY DIFFRACTION	Local ncs	0.0775	0.05008
25	49	D	X-RAY DIFFRACTION	Local ncs	0.10328	0.05008
25	50	E	X-RAY DIFFRACTION	Local ncs	0.10328	0.05008
26	51	D	X-RAY DIFFRACTION	Local ncs	0.09039	0.05008
26	52	F	X-RAY DIFFRACTION	Local ncs	0.09039	0.05008
27	53	D	X-RAY DIFFRACTION	Local ncs	0.10761	0.05008
27	54	G	X-RAY DIFFRACTION	Local ncs	0.10761	0.05008
28	55	D	X-RAY DIFFRACTION	Local ncs	0.07527	0.05008
28	56	H	X-RAY DIFFRACTION	Local ncs	0.07527	0.05008
29	57	D	X-RAY DIFFRACTION	Local ncs	0.08278	0.05008
29	58	I	X-RAY DIFFRACTION	Local ncs	0.08278	0.05008
30	59	D	X-RAY DIFFRACTION	Local ncs	0.08491	0.05008
30	60	J	X-RAY DIFFRACTION	Local ncs	0.08491	0.05008
31	61	E	X-RAY DIFFRACTION	Local ncs	0.05547	0.05008
31	62	F	X-RAY DIFFRACTION	Local ncs	0.05547	0.05008
32	63	E	X-RAY DIFFRACTION	Local ncs	0.10305	0.05007
32	64	G	X-RAY DIFFRACTION	Local ncs	0.10305	0.05007
33	65	E	X-RAY DIFFRACTION	Local ncs	0.08509	0.05007
33	66	H	X-RAY DIFFRACTION	Local ncs	0.08509	0.05007
34	67	E	X-RAY DIFFRACTION	Local ncs	0.08038	0.05008
34	68	I	X-RAY DIFFRACTION	Local ncs	0.08038	0.05008
35	69	E	X-RAY DIFFRACTION	Local ncs	0.07121	0.05008
35	70	J	X-RAY DIFFRACTION	Local ncs	0.07121	0.05008
36	71	F	X-RAY DIFFRACTION	Local ncs	0.06959	0.05008
36	72	G	X-RAY DIFFRACTION	Local ncs	0.06959	0.05008
37	73	F	X-RAY DIFFRACTION	Local ncs	0.05423	0.05008
37	74	H	X-RAY DIFFRACTION	Local ncs	0.05423	0.05008
38	75	F	X-RAY DIFFRACTION	Local ncs	0.08517	0.05008
38	76	I	X-RAY DIFFRACTION	Local ncs	0.08517	0.05008
39	77	F	X-RAY DIFFRACTION	Local ncs	0.08226	0.05008
39	78	J	X-RAY DIFFRACTION	Local ncs	0.08226	0.05008
40	79	G	X-RAY DIFFRACTION	Local ncs	0.08253	0.05008
40	80	H	X-RAY DIFFRACTION	Local ncs	0.08253	0.05008
41	81	G	X-RAY DIFFRACTION	Local ncs	0.05928	0.05008
41	82	I	X-RAY DIFFRACTION	Local ncs	0.05928	0.05008
42	83	G	X-RAY DIFFRACTION	Local ncs	0.08069	0.05008
42	84	J	X-RAY DIFFRACTION	Local ncs	0.08069	0.05008
43	85	H	X-RAY DIFFRACTION	Local ncs	0.08223	0.05008
43	86	I	X-RAY DIFFRACTION	Local ncs	0.08223	0.05008
44	87	H	X-RAY DIFFRACTION	Local ncs	0.09577	0.05008
44	88	J	X-RAY DIFFRACTION	Local ncs	0.09577	0.05008
45	89	I	X-RAY DIFFRACTION	Local ncs	0.08098	0.05008
45	90	J	X-RAY DIFFRACTION	Local ncs	0.08098	0.05008

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
2.25-2.308	0.27	50	0.239	825	0.241	932	0.944	0.959	93.8841	0.215
2.308-2.371	0.197	51	0.202	833	0.201	951	0.973	0.974	92.9548	0.173
2.371-2.44	0.284	52	0.191	756	0.196	868	0.95	0.977	93.0876	0.168
2.44-2.515	0.169	31	0.191	791	0.19	902	0.987	0.975	91.1308	0.161
2.515-2.597	0.214	36	0.183	711	0.185	823	0.97	0.977	90.7655	0.16
2.597-2.687	0.171	21	0.183	526	0.182	825	0.983	0.978	66.303	0.157
2.687-2.788	0.213	30	0.169	680	0.171	788	0.977	0.982	90.1015	0.147
2.788-2.902	0.228	38	0.188	615	0.19	766	0.974	0.98	85.248	0.162
2.902-3.03	0.215	43	0.169	537	0.172	737	0.967	0.984	78.6974	0.15
3.03-3.177	0.204	30	0.173	575	0.175	698	0.977	0.985	86.6762	0.153
3.177-3.347	0.2	27	0.171	594	0.172	650	0.979	0.985	95.5385	0.155
3.347-3.549	0.382	27	0.217	406	0.226	625	0.922	0.975	69.28	0.198
3.549-3.792	0.195	22	0.22	376	0.219	595	0.981	0.972	66.8908	0.221
3.792-4.092	0.256	20	0.192	360	0.195	551	0.955	0.979	68.9655	0.203
4.092-4.478	0.232	23	0.208	442	0.209	501	0.964	0.977	92.8144	0.223
4.478-4.999	0.287	17	0.22	408	0.222	461	0.958	0.976	92.1909	0.244
4.999-5.757	0.51	16	0.261	326	0.271	419	0.895	0.967	81.6229	0.295
5.757-7.013	0.274	13	0.298	283	0.297	332	0.967	0.959	89.1566	0.317
7.013-9.764	0.186	16	0.179	254	0.18	274	0.979	0.986	98.5401	0.251
9.764-39.403	0.396	3	0.309	143	0.311	152	0.895	0.946	96.0526	0.546

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