PDB-5nfr: Crystal structure of malate dehydrogenase from Plasmodium falcipa...

Basic information

• Entry: Database: PDB / ID: 5nfr
• Title: Crystal structure of malate dehydrogenase from Plasmodium falciparum (PfMDH)
• Components: Malate dehydrogenase
• Keywords: OXIDOREDUCTASE / Malate metabolism / Dehydrogenase / Plasmodium falciparum / Oligomerisation

Function / homology

Function:

L-malate dehydrogenase (NAD+) activity / carboxylic acid metabolic process / carbohydrate metabolic process / cytoplasm / cytosol

Domain/homology:

Malate dehydrogenase, type 3 / L-2-Hydroxyisocaproate Dehydrogenase; Chain A, domain 2 / Lactate dehydrogenase/glycoside hydrolase, family 4, C-terminal / L-lactate/malate dehydrogenase / Lactate/malate dehydrogenase, N-terminal / Lactate/malate dehydrogenase, C-terminal / lactate/malate dehydrogenase, NAD binding domain / lactate/malate dehydrogenase, alpha/beta C-terminal domain / Lactate dehydrogenase/glycoside hydrolase, family 4, C-terminal / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Alpha-Beta Complex / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta

Component:

CITRIC ACID / L-lactate dehydrogenase

• Biological species: Plasmodium falciparum (malaria parasite P. falciparum)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
• Authors: Lunev, S. / Romero, A.R. / Batista, F.A. / Wrenger, C. / Groves, M.R.

Citation

Journal: PLoS ONE / Year: 2018
Title: Oligomeric interfaces as a tool in drug discovery: Specific interference with activity of malate dehydrogenase of Plasmodium falciparum in vitro.
Authors: Lunev, S. / Butzloff, S. / Romero, A.R. / Linzke, M. / Batista, F.A. / Meissner, K.A. / Muller, I.B. / Adawy, A. / Wrenger, C. / Groves, M.R.

#1: Journal: Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun.
Year: 2012
Title: Crystallization and preliminary X-ray diffraction of malate dehydrogenase from Plasmodium falciparum.
Authors: Wrenger, C. / Mueller, I.B. / Butzloff, S. / Jordanova, R. / Lunev, S. / Groves, M.R.

History

Deposition	Mar 15, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 31, 2018	Provider: repository / Type: Initial release
Revision 1.1	May 9, 2018	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Aug 8, 2018	Group: Data collection / Database references / Category: citation_author / pdbx_related_exp_data_set / Item: _citation_author.identifier_ORCID
Revision 1.3	Oct 24, 2018	Group: Advisory / Data collection / Derived calculations / Category: pdbx_validate_close_contact / struct_conn
Revision 1.4	Jan 17, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: Malate dehydrogenase

B: Malate dehydrogenase

C: Malate dehydrogenase

D: Malate dehydrogenase

E: Malate dehydrogenase

F: Malate dehydrogenase

G: Malate dehydrogenase

H: Malate dehydrogenase

I: Malate dehydrogenase

J: Malate dehydrogenase

K: Malate dehydrogenase

L: Malate dehydrogenase

M: Malate dehydrogenase

N: Malate dehydrogenase

O: Malate dehydrogenase

P: Malate dehydrogenase

hetero molecules

Summary:

• 562 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	562,313	31
Polymers	559,432	16
Non-polymers	2,882	15
Water	0	0

1

Summary:

• Idetical with deposited unit
• defined by software
• Evidence: gel filtration

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	67030 Å2
ΔGint	-337 kcal/mol
Surface area	166710 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	72.018, 152.689, 158.393
Angle α, β, γ (deg.)	103.77, 101.46, 94.93
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	A
2	4	E
1	5	A
2	5	F
1	6	A
2	6	G
1	7	A
2	7	H
1	8	A
2	8	I
1	9	A
2	9	J
1	10	A
2	10	K
1	11	A
2	11	L
1	12	A
2	12	M
1	13	A
2	13	N
1	14	A
2	14	O
1	15	A
2	15	P
1	16	B
2	16	C
1	17	B
2	17	D
1	18	B
2	18	E
1	19	B
2	19	F
1	20	B
2	20	G
1	21	B
2	21	H
1	22	B
2	22	I
1	23	B
2	23	J
1	24	B
2	24	K
1	25	B
2	25	L
1	26	B
2	26	M
1	27	B
2	27	N
1	28	B
2	28	O
1	29	B
2	29	P
1	30	C
2	30	D
1	31	C
2	31	E
1	32	C
2	32	F
1	33	C
2	33	G
1	34	C
2	34	H
1	35	C
2	35	I
1	36	C
2	36	J
1	37	C
2	37	K
1	38	C
2	38	L
1	39	C
2	39	M
1	40	C
2	40	N
1	41	C
2	41	O
1	42	C
2	42	P
1	43	D
2	43	E
1	44	D
2	44	F
1	45	D
2	45	G
1	46	D
2	46	H
1	47	D
2	47	I
1	48	D
2	48	J
1	49	D
2	49	K
1	50	D
2	50	L
1	51	D
2	51	M
1	52	D
2	52	N
1	53	D
2	53	O
1	54	D
2	54	P
1	55	E
2	55	F
1	56	E
2	56	G
1	57	E
2	57	H
1	58	E
2	58	I
1	59	E
2	59	J
1	60	E
2	60	K
1	61	E
2	61	L
1	62	E
2	62	M
1	63	E
2	63	N
1	64	E
2	64	O
1	65	E
2	65	P
1	66	F
2	66	G
1	67	F
2	67	H
1	68	F
2	68	I
1	69	F
2	69	J
1	70	F
2	70	K
1	71	F
2	71	L
1	72	F
2	72	M
1	73	F
2	73	N
1	74	F
2	74	O
1	75	F
2	75	P
1	76	G
2	76	H
1	77	G
2	77	I
1	78	G
2	78	J
1	79	G
2	79	K
1	80	G
2	80	L
1	81	G
2	81	M
1	82	G
2	82	N
1	83	G
2	83	O
1	84	G
2	84	P
1	85	H
2	85	I
1	86	H
2	86	J
1	87	H
2	87	K
1	88	H
2	88	L
1	89	H
2	89	M
1	90	H
2	90	N
1	91	H
2	91	O
1	92	H
2	92	P
1	93	I
2	93	J
1	94	I
2	94	K
1	95	I
2	95	L
1	96	I
2	96	M
1	97	I
2	97	N
1	98	I
2	98	O
1	99	I
2	99	P
1	100	J
2	100	K
1	101	J
2	101	L
1	102	J
2	102	M
1	103	J
2	103	N
1	104	J
2	104	O
1	105	J
2	105	P
1	106	K
2	106	L
1	107	K
2	107	M
1	108	K
2	108	N
1	109	K
2	109	O
1	110	K
2	110	P
1	111	L
2	111	M
1	112	L
2	112	N
1	113	L
2	113	O
1	114	L
2	114	P
1	115	M
2	115	N
1	116	M
2	116	O
1	117	M
2	117	P
1	118	N
2	118	O
1	119	N
2	119	P
1	120	O
2	120	P

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: MET / Beg label comp-ID: MET / End auth comp-ID: LYS / End label comp-ID: LYS / Refine code: _ / Auth seq-ID: 1 - 313 / Label seq-ID: 1 - 313

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID
1	1	A	A
2	1	B	B
1	2	A	A
2	2	C	C
1	3	A	A
2	3	D	D
1	4	A	A
2	4	E	E
1	5	A	A
2	5	F	F
1	6	A	A
2	6	G	G
1	7	A	A
2	7	H	H
1	8	A	A
2	8	I	I
1	9	A	A
2	9	J	J
1	10	A	A
2	10	K	K
1	11	A	A
2	11	L	L
1	12	A	A
2	12	M	M
1	13	A	A
2	13	N	N
1	14	A	A
2	14	O	O
1	15	A	A
2	15	P	P
1	16	B	B
2	16	C	C
1	17	B	B
2	17	D	D
1	18	B	B
2	18	E	E
1	19	B	B
2	19	F	F
1	20	B	B
2	20	G	G
1	21	B	B
2	21	H	H
1	22	B	B
2	22	I	I
1	23	B	B
2	23	J	J
1	24	B	B
2	24	K	K
1	25	B	B
2	25	L	L
1	26	B	B
2	26	M	M
1	27	B	B
2	27	N	N
1	28	B	B
2	28	O	O
1	29	B	B
2	29	P	P
1	30	C	C
2	30	D	D
1	31	C	C
2	31	E	E
1	32	C	C
2	32	F	F
1	33	C	C
2	33	G	G
1	34	C	C
2	34	H	H
1	35	C	C
2	35	I	I
1	36	C	C
2	36	J	J
1	37	C	C
2	37	K	K
1	38	C	C
2	38	L	L
1	39	C	C
2	39	M	M
1	40	C	C
2	40	N	N
1	41	C	C
2	41	O	O
1	42	C	C
2	42	P	P
1	43	D	D
2	43	E	E
1	44	D	D
2	44	F	F
1	45	D	D
2	45	G	G
1	46	D	D
2	46	H	H
1	47	D	D
2	47	I	I
1	48	D	D
2	48	J	J
1	49	D	D
2	49	K	K
1	50	D	D
2	50	L	L
1	51	D	D
2	51	M	M
1	52	D	D
2	52	N	N
1	53	D	D
2	53	O	O
1	54	D	D
2	54	P	P
1	55	E	E
2	55	F	F
1	56	E	E
2	56	G	G
1	57	E	E
2	57	H	H
1	58	E	E
2	58	I	I
1	59	E	E
2	59	J	J
1	60	E	E
2	60	K	K
1	61	E	E
2	61	L	L
1	62	E	E
2	62	M	M
1	63	E	E
2	63	N	N
1	64	E	E
2	64	O	O
1	65	E	E
2	65	P	P
1	66	F	F
2	66	G	G
1	67	F	F
2	67	H	H
1	68	F	F
2	68	I	I
1	69	F	F
2	69	J	J
1	70	F	F
2	70	K	K
1	71	F	F
2	71	L	L
1	72	F	F
2	72	M	M
1	73	F	F
2	73	N	N
1	74	F	F
2	74	O	O
1	75	F	F
2	75	P	P
1	76	G	G
2	76	H	H
1	77	G	G
2	77	I	I
1	78	G	G
2	78	J	J
1	79	G	G
2	79	K	K
1	80	G	G
2	80	L	L
1	81	G	G
2	81	M	M
1	82	G	G
2	82	N	N
1	83	G	G
2	83	O	O
1	84	G	G
2	84	P	P
1	85	H	H
2	85	I	I
1	86	H	H
2	86	J	J
1	87	H	H
2	87	K	K
1	88	H	H
2	88	L	L
1	89	H	H
2	89	M	M
1	90	H	H
2	90	N	N
1	91	H	H
2	91	O	O
1	92	H	H
2	92	P	P
1	93	I	I
2	93	J	J
1	94	I	I
2	94	K	K
1	95	I	I
2	95	L	L
1	96	I	I
2	96	M	M
1	97	I	I
2	97	N	N
1	98	I	I
2	98	O	O
1	99	I	I
2	99	P	P
1	100	J	J
2	100	K	K
1	101	J	J
2	101	L	L
1	102	J	J
2	102	M	M
1	103	J	J
2	103	N	N
1	104	J	J
2	104	O	O
1	105	J	J
2	105	P	P
1	106	K	K
2	106	L	L
1	107	K	K
2	107	M	M
1	108	K	K
2	108	N	N
1	109	K	K
2	109	O	O
1	110	K	K
2	110	P	P
1	111	L	L
2	111	M	M
1	112	L	L
2	112	N	N
1	113	L	L
2	113	O	O
1	114	L	L
2	114	P	P
1	115	M	M
2	115	N	N
1	116	M	M
2	116	O	O
1	117	M	M
2	117	P	P
1	118	N	N
2	118	O	O
1	119	N	N
2	119	P	P
1	120	O	O
2	120	P	P

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120

Components

#1: Protein

A B C D E F G H I J K L M N O P
Malate dehydrogenase

Details:

Mass: 34964.469 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Plasmodium falciparum (isolate 3D7) (eukaryote)
Strain: isolate 3D7 / Gene: PF3D7_0618500 / Production host: Escherichia coli (E. coli) / References: UniProt: C6KT25, malate dehydrogenase

#2: Chemical

A-401 B-401 C-401 D-401 E-401 F-401 H-401 I-401 J-401 K-401 L-401 M-401 N-401 O-401 P-401
ChemComp-CIT / CITRIC ACID

Details:

Mass: 192.124 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C₆H₈O₇

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.93 ų/Da / Density % sol: 59 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.22 / Details: 100 mM Ammonium citrate pH 7.22 22% (w/v) PEG 3350

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.97841 Å
• Detector: Type: MAR CCD 165 mm / Detector: CCD / Date: Feb 10, 2012
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97841 Å / Relative weight: 1
• Reflection: Resolution: 2.24→47.62 Å / Num. obs: 273174 / % possible obs: 89.5 % / Redundancy: 2.12 % / R_merge(I) obs: 0.053 / Net I/σ(I): 10.46
• Reflection shell: Resolution: 2.24→2.38 Å / R_merge(I) obs: 0.456 / Mean I/σ(I) obs: 1.57 / Num. unique obs: 31701 / % possible all: 64.3

Processing

Software

Name	Version	Classification
REFMAC	5.8.0124	refinement
XDS		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 2HJR

2hjr

Resolution: 2.4→47.6 Å / Cor.coef. F_o:F_c: 0.917 / Cor.coef. F_o:F_c free: 0.906 / SU B: 28.715 / SU ML: 0.279 / Cross valid method: THROUGHOUT / ESU R: 0.43 / ESU R Free: 0.265 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.26423	12225	5 %	RANDOM
Rwork	0.24809	-	-	-
obs	0.2489	230493	97.62 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 23.491 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.15 Å2	-0.65 Å2	-0.66 Å2
2-	-	-3.39 Å2	0.19 Å2
3-	-	-	3.13 Å2

Refinement step

Cycle: 1 / Resolution: 2.4→47.6 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	38114	0	195	0	38309

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.019	0.019	38821
X-RAY DIFFRACTION	r_bond_other_d	0.014	0.02	38765
X-RAY DIFFRACTION	r_angle_refined_deg	1.734	1.976	52438
X-RAY DIFFRACTION	r_angle_other_deg	1.635	3	89339
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.005	5	4987
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	43.661	26.103	1519
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.704	15	7207
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.776	15	96
X-RAY DIFFRACTION	r_chiral_restr	0.109	0.2	6237
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.02	43677
X-RAY DIFFRACTION	r_gen_planes_other	0.012	0.02	8043
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.671	2.205	19999
X-RAY DIFFRACTION	r_mcbond_other	1.671	2.205	19998
X-RAY DIFFRACTION	r_mcangle_it	2.821	3.299	24969
X-RAY DIFFRACTION	r_mcangle_other	2.821	3.299	24970
X-RAY DIFFRACTION	r_scbond_it	1.925	2.449	18822
X-RAY DIFFRACTION	r_scbond_other	1.925	2.449	18820
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	3.188	3.563	27469
X-RAY DIFFRACTION	r_long_range_B_refined	4.82	17.038	41658
X-RAY DIFFRACTION	r_long_range_B_other	4.82	17.039	41659
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	40480	0.02
1	2	B	40480	0.02
2	1	A	40458	0.02
2	2	C	40458	0.02
3	1	A	40480	0.02
3	2	D	40480	0.02
4	1	A	40484	0.02
4	2	E	40484	0.02
5	1	A	40480	0.02
5	2	F	40480	0.02
6	1	A	39168	0.05
6	2	G	39168	0.05
7	1	A	40462	0.02
7	2	H	40462	0.02
8	1	A	40490	0.02
8	2	I	40490	0.02
9	1	A	40484	0.02
9	2	J	40484	0.02
10	1	A	40500	0.02
10	2	K	40500	0.02
11	1	A	40490	0.02
11	2	L	40490	0.02
12	1	A	40480	0.02
12	2	M	40480	0.02
13	1	A	40486	0.02
13	2	N	40486	0.02
14	1	A	40396	0.02
14	2	O	40396	0.02
15	1	A	40454	0.02
15	2	P	40454	0.02
16	1	B	40488	0.01
16	2	C	40488	0.01
17	1	B	40524	0.01
17	2	D	40524	0.01
18	1	B	40538	0.01
18	2	E	40538	0.01
19	1	B	40494	0.02
19	2	F	40494	0.02
20	1	B	39180	0.05
20	2	G	39180	0.05
21	1	B	40504	0
21	2	H	40504	0
22	1	B	40530	0.01
22	2	I	40530	0.01
23	1	B	40532	0.01
23	2	J	40532	0.01
24	1	B	40530	0.01
24	2	K	40530	0.01
25	1	B	40518	0.01
25	2	L	40518	0.01
26	1	B	40524	0.01
26	2	M	40524	0.01
27	1	B	40520	0.01
27	2	N	40520	0.01
28	1	B	40438	0.02
28	2	O	40438	0.02
29	1	B	40486	0.01
29	2	P	40486	0.01
30	1	C	40504	0.01
30	2	D	40504	0.01
31	1	C	40490	0.01
31	2	E	40490	0.01
32	1	C	40466	0.02
32	2	F	40466	0.02
33	1	C	39234	0.04
33	2	G	39234	0.04
34	1	C	40508	0.01
34	2	H	40508	0.01
35	1	C	40500	0.01
35	2	I	40500	0.01
36	1	C	40504	0.01
36	2	J	40504	0.01
37	1	C	40528	0
37	2	K	40528	0
38	1	C	40516	0.01
38	2	L	40516	0.01
39	1	C	40516	0.01
39	2	M	40516	0.01
40	1	C	40526	0
40	2	N	40526	0
41	1	C	40476	0.01
41	2	O	40476	0.01
42	1	C	40488	0.02
42	2	P	40488	0.02
43	1	D	40522	0.01
43	2	E	40522	0.01
44	1	D	40488	0.02
44	2	F	40488	0.02
45	1	D	39198	0.05
45	2	G	39198	0.05
46	1	D	40508	0.01
46	2	H	40508	0.01
47	1	D	40534	0.01
47	2	I	40534	0.01
48	1	D	40516	0.01
48	2	J	40516	0.01
49	1	D	40546	0.01
49	2	K	40546	0.01
50	1	D	40542	0.01
50	2	L	40542	0.01
51	1	D	40524	0.01
51	2	M	40524	0.01
52	1	D	40530	0.01
52	2	N	40530	0.01
53	1	D	40444	0.02
53	2	O	40444	0.02
54	1	D	40500	0.02
54	2	P	40500	0.02
55	1	E	40486	0.02
55	2	F	40486	0.02
56	1	E	39184	0.05
56	2	G	39184	0.05
57	1	E	40504	0.01
57	2	H	40504	0.01
58	1	E	40524	0.01
58	2	I	40524	0.01
59	1	E	40524	0.01
59	2	J	40524	0.01
60	1	E	40530	0.01
60	2	K	40530	0.01
61	1	E	40514	0.01
61	2	L	40514	0.01
62	1	E	40524	0.01
62	2	M	40524	0.01
63	1	E	40516	0.01
63	2	N	40516	0.01
64	1	E	40426	0.02
64	2	O	40426	0.02
65	1	E	40478	0.02
65	2	P	40478	0.02
66	1	F	39166	0.05
66	2	G	39166	0.05
67	1	F	40476	0.02
67	2	H	40476	0.02
68	1	F	40502	0.02
68	2	I	40502	0.02
69	1	F	40490	0.02
69	2	J	40490	0.02
70	1	F	40516	0.02
70	2	K	40516	0.02
71	1	F	40494	0.02
71	2	L	40494	0.02
72	1	F	40502	0.02
72	2	M	40502	0.02
73	1	F	40494	0.02
73	2	N	40494	0.02
74	1	F	40418	0.03
74	2	O	40418	0.03
75	1	F	40466	0.02
75	2	P	40466	0.02
76	1	G	39210	0.05
76	2	H	39210	0.05
77	1	G	39196	0.05
77	2	I	39196	0.05
78	1	G	39198	0.05
78	2	J	39198	0.05
79	1	G	39224	0.04
79	2	K	39224	0.04
80	1	G	39216	0.05
80	2	L	39216	0.05
81	1	G	39206	0.05
81	2	M	39206	0.05
82	1	G	39210	0.04
82	2	N	39210	0.04
83	1	G	39194	0.05
83	2	O	39194	0.05
84	1	G	39174	0.05
84	2	P	39174	0.05
85	1	H	40514	0.01
85	2	I	40514	0.01
86	1	H	40516	0.01
86	2	J	40516	0.01
87	1	H	40542	0.01
87	2	K	40542	0.01
88	1	H	40526	0.01
88	2	L	40526	0.01
89	1	H	40520	0.01
89	2	M	40520	0.01
90	1	H	40516	0.01
90	2	N	40516	0.01
91	1	H	40456	0.02
91	2	O	40456	0.02
92	1	H	40494	0.01
92	2	P	40494	0.01
93	1	I	40526	0.01
93	2	J	40526	0.01
94	1	I	40548	0
94	2	K	40548	0
95	1	I	40526	0
95	2	L	40526	0
96	1	I	40532	0
96	2	M	40532	0
97	1	I	40538	0
97	2	N	40538	0
98	1	I	40442	0.02
98	2	O	40442	0.02
99	1	I	40502	0.02
99	2	P	40502	0.02
100	1	J	40548	0.01
100	2	K	40548	0.01
101	1	J	40536	0.01
101	2	L	40536	0.01
102	1	J	40526	0.01
102	2	M	40526	0.01
103	1	J	40532	0.01
103	2	N	40532	0.01
104	1	J	40450	0.02
104	2	O	40450	0.02
105	1	J	40490	0.01
105	2	P	40490	0.01
106	1	K	40564	0
106	2	L	40564	0
107	1	K	40550	0
107	2	M	40550	0
108	1	K	40548	0
108	2	N	40548	0
109	1	K	40470	0.01
109	2	O	40470	0.01
110	1	K	40514	0.02
110	2	P	40514	0.02
111	1	L	40528	0
111	2	M	40528	0
112	1	L	40532	0
112	2	N	40532	0
113	1	L	40456	0.02
113	2	O	40456	0.02
114	1	L	40504	0.01
114	2	P	40504	0.01
115	1	M	40542	0
115	2	N	40542	0
116	1	M	40448	0.01
116	2	O	40448	0.01
117	1	M	40494	0.01
117	2	P	40494	0.01
118	1	N	40452	0.01
118	2	O	40452	0.01
119	1	N	40504	0.02
119	2	P	40504	0.02
120	1	O	40410	0.02
120	2	P	40410	0.02

LS refinement shell

Resolution: 2.4→2.462 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.378	883	-
Rwork	0.363	16879	-
obs	-	-	96.83 %