PDB-3eja: Magnesium-bound glycoside hydrolase 61 isoform E from Thielavia t...

ID or keywords:

Entry

Database: PDB / ID: 3eja

Title

Magnesium-bound glycoside hydrolase 61 isoform E from Thielavia terrestris

Components

protein GH61E

Keywords

UNKNOWN FUNCTION / beta sandwich / fibronectin type III fold / metal site / magnesium

Function / homology

Function and homology information

cellulase / cellulose catabolic process / extracellular region / metal ion binding
Similarity search - Function

Biological species

Thielavia terrestris (fungus)

Method

X-RAY DIFFRACTION /

MIR / Resolution: 1.902 Å

Authors

Salbo, R. / Welner, D. / Lo Leggio, L. / Harris, P. / McFarland, K.

Citation

Journal: Biochemistry / Year: 2010
Title: Stimulation of lignocellulosic biomass hydrolysis by proteins of glycoside hydrolase family 61: structure and function of a large, enigmatic family.
Authors: Harris, P.V. / Welner, D. / McFarland, K.C. / Re, E. / Navarro Poulsen, J.C. / Brown, K. / Salbo, R. / Ding, H. / Vlasenko, E. / Merino, S. / Xu, F. / Cherry, J. / Larsen, S. / Lo Leggio, L.

History

Deposition	Sep 18, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 27, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Non-polymer description / Version format compliance
Revision 1.2	Jul 29, 2020	Group: Data collection / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / pdbx_struct_conn_angle / struct_conn / struct_conn_type / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn_type.id Description: Carbohydrate remediation / Provider: repository / Type: Remediation

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3eja.cif.gz	189.1 KB	Display	PDBx/mmCIF format
PDB format	pdb3eja.ent.gz	156 KB	Display	PDB format
PDBx/mmJSON format	3eja.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3eja_validation.pdf.gz	494.8 KB	Display	wwPDB validaton report
Full document	3eja_full_validation.pdf.gz	501.8 KB	Display
Data in XML	3eja_validation.xml.gz	40.9 KB	Display
Data in CIF	3eja_validation.cif.gz	60.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ej/3eja ftp://data.pdbj.org/pub/pdb/validation_reports/ej/3eja	HTTPS FTP

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Related structure data

Related structure data	3eiiC C: citing same article (ref.)
Similar structure data	3eii-2 6p4e-2 6ycb-1 1cqd-2 4kfu-1 2zkg-4 6yce-2 7ccj-2 3eii-1 6p4e-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

3eiiC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: protein GH61E

B: protein GH61E

C: protein GH61E

D: protein GH61E

hetero molecules

92.5 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: protein GH61E

hetero molecules

defined by author&software
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: protein GH61E

hetero molecules

defined by author&software
23.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: protein GH61E

hetero molecules

defined by author&software
23 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: protein GH61E

hetero molecules

defined by author&software
23.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	221.461, 221.461, 221.461
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	196
Space group name H-M	F23

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
1	2	A
2	2	B
3	2	C
4	2	D

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	3	A	19
2	1	1	3	B	19
3	1	1	3	C	19
4	1	1	3	D	19
1	2	1	1	A	20
2	2	1	1	B	20
3	2	1	1	C	20
4	2	1	1	D	20
1	3	1	3	A	21
2	3	1	3	B	21
3	3	1	3	C	21
4	3	1	3	D	21
1	4	1	1	A	22
2	4	1	1	B	22
3	4	1	1	C	22
4	4	1	1	D	22
1	5	1	3	A	23 - 24
2	5	1	3	B	23 - 24
3	5	1	3	C	23 - 24
4	5	1	3	D	23 - 24
1	6	1	1	A	25
2	6	1	1	B	25
3	6	1	1	C	25
4	6	1	1	D	25
1	7	1	3	A	26 - 27
2	7	1	3	B	26 - 27
3	7	1	3	C	26 - 27
4	7	1	3	D	26 - 27
1	8	1	1	A	28 - 31
2	8	1	1	B	28 - 31
3	8	1	1	C	28 - 31
4	8	1	1	D	28 - 31
1	9	1	3	A	32 - 33
2	9	1	3	B	32 - 33
3	9	1	3	C	32 - 33
4	9	1	3	D	32 - 33
1	10	1	1	A	34
2	10	1	1	B	34
3	10	1	1	C	34
4	10	1	1	D	34
1	11	1	6	A	35 - 36
2	11	1	6	B	35 - 36
3	11	1	6	C	35 - 36
4	11	1	6	D	35 - 36
1	12	1	1	A	37 - 39
2	12	1	1	B	37 - 39
3	12	1	1	C	37 - 39
4	12	1	1	D	37 - 39
1	13	1	6	A	40 - 43
2	13	1	6	B	40 - 43
3	13	1	6	C	40 - 43
4	13	1	6	D	40 - 43
1	14	1	1	A	44
2	14	1	1	B	44
3	14	1	1	C	44
4	14	1	1	D	44
1	15	1	1	A	45 - 47
2	15	1	1	B	45 - 47
3	15	1	1	C	45 - 47
4	15	1	1	D	45 - 47
1	16	1	3	A	48 - 49
2	16	1	3	B	48 - 49
3	16	1	3	C	48 - 49
4	16	1	3	D	48 - 49
1	17	1	1	A	50
2	17	1	1	B	50
3	17	1	1	C	50
4	17	1	1	D	50
1	18	1	3	A	51
2	18	1	3	B	51
3	18	1	3	C	51
4	18	1	3	D	51
1	19	1	1	A	52 - 55
2	19	1	1	B	52 - 55
3	19	1	1	C	52 - 55
4	19	1	1	D	52 - 55
1	20	1	3	A	56 - 58
2	20	1	3	B	56 - 58
3	20	1	3	C	56 - 58
4	20	1	3	D	56 - 58
1	21	1	1	A	59
2	21	1	1	B	59
3	21	1	1	C	59
4	21	1	1	D	59
1	22	1	3	A	60
2	22	1	3	B	60
3	22	1	3	C	60
4	22	1	3	D	60
1	23	1	1	A	61 - 64
2	23	1	1	B	61 - 64
3	23	1	1	C	61 - 64
4	23	1	1	D	61 - 64
1	24	1	3	A	65 - 66
2	24	1	3	B	65 - 66
3	24	1	3	C	65 - 66
4	24	1	3	D	65 - 66
1	25	1	1	A	67 - 73
2	25	1	1	B	67 - 73
3	25	1	1	C	67 - 73
4	25	1	1	D	67 - 73
1	26	1	3	A	74
2	26	1	3	B	74
3	26	1	3	C	74
4	26	1	3	D	74
1	27	1	1	A	75 - 76
2	27	1	1	B	75 - 76
3	27	1	1	C	75 - 76
4	27	1	1	D	75 - 76
1	28	1	3	A	77
2	28	1	3	B	77
3	28	1	3	C	77
4	28	1	3	D	77
1	29	1	1	A	78 - 80
2	29	1	1	B	78 - 80
3	29	1	1	C	78 - 80
4	29	1	1	D	78 - 80
1	30	1	3	A	81
2	30	1	3	B	81
3	30	1	3	C	81
4	30	1	3	D	81
1	31	1	6	A	82 - 83
2	31	1	6	B	82 - 83
3	31	1	6	C	82 - 83
4	31	1	6	D	82 - 83
1	32	1	3	A	84
2	32	1	3	B	84
3	32	1	3	C	84
4	32	1	3	D	84
1	33	1	1	A	85 - 95
2	33	1	1	B	85 - 95
3	33	1	1	C	85 - 95
4	33	1	1	D	85 - 95
1	34	1	3	A	96 - 97
2	34	1	3	B	96 - 97
3	34	1	3	C	96 - 97
4	34	1	3	D	96 - 97
1	35	1	1	A	98
2	35	1	1	B	98
3	35	1	1	C	98
4	35	1	1	D	98
1	36	1	3	A	99
2	36	1	3	B	99
3	36	1	3	C	99
4	36	1	3	D	99
1	37	1	6	A	100
2	37	1	6	B	100
3	37	1	6	C	100
4	37	1	6	D	100
1	38	1	1	A	101
2	38	1	1	B	101
3	38	1	1	C	101
4	38	1	1	D	101
1	39	1	3	A	102 - 103
2	39	1	3	B	102 - 103
3	39	1	3	C	102 - 103
4	39	1	3	D	102 - 103
1	40	1	1	A	104 - 114
2	40	1	1	B	104 - 114
3	40	1	1	C	104 - 114
4	40	1	1	D	104 - 114
1	1	2	3	A	115
2	1	2	3	B	115
3	1	2	3	C	115
4	1	2	3	D	115
1	2	2	1	A	116
2	2	2	1	B	116
3	2	2	1	C	116
4	2	2	1	D	116
1	3	2	3	A	117 - 118
2	3	2	3	B	117 - 118
3	3	2	3	C	117 - 118
4	3	2	3	D	117 - 118
1	4	2	6	A	119 - 131
2	4	2	6	B	119 - 131
3	4	2	6	C	119 - 131
4	4	2	6	D	119 - 131
1	5	2	1	A	132 - 133
2	5	2	1	B	132 - 133
3	5	2	1	C	132 - 133
4	5	2	1	D	132 - 133
1	6	2	3	A	134 - 135
2	6	2	3	B	134 - 135
3	6	2	3	C	134 - 135
4	6	2	3	D	134 - 135
1	7	2	1	A	136 - 141
2	7	2	1	B	136 - 141
3	7	2	1	C	136 - 141
4	7	2	1	D	136 - 141
1	8	2	3	A	142
2	8	2	3	B	142
3	8	2	3	C	142
4	8	2	3	D	142
1	9	2	1	A	143 - 145
2	9	2	1	B	143 - 145
3	9	2	1	C	143 - 145
4	9	2	1	D	143 - 145
1	10	2	3	A	146 - 147
2	10	2	3	B	146 - 147
3	10	2	3	C	146 - 147
4	10	2	3	D	146 - 147
1	11	2	1	A	148 - 150
2	11	2	1	B	148 - 150
3	11	2	1	C	148 - 150
4	11	2	1	D	148 - 150
1	12	2	3	A	151
2	12	2	3	B	151
3	12	2	3	C	151
4	12	2	3	D	151
1	13	2	1	A	152 - 154
2	13	2	1	B	152 - 154
3	13	2	1	C	152 - 154
4	13	2	1	D	152 - 154
1	14	2	3	A	155 - 156
2	14	2	3	B	155 - 156
3	14	2	3	C	155 - 156
4	14	2	3	D	155 - 156
1	15	2	1	A	157 - 163
2	15	2	1	B	157 - 163
3	15	2	1	C	157 - 163
4	15	2	1	D	157 - 163
1	16	2	3	A	164
2	16	2	3	B	164
3	16	2	3	C	164
4	16	2	3	D	164
1	17	2	1	A	165 - 171
2	17	2	1	B	165 - 171
3	17	2	1	C	165 - 171
4	17	2	1	D	165 - 171
1	18	2	3	A	172
2	18	2	3	B	172
3	18	2	3	C	172
4	18	2	3	D	172
1	19	2	1	A	173 - 176
2	19	2	1	B	173 - 176
3	19	2	1	C	173 - 176
4	19	2	1	D	173 - 176
1	20	2	3	A	177
2	20	2	3	B	177
3	20	2	3	C	177
4	20	2	3	D	177
1	21	2	1	A	178 - 179
2	21	2	1	B	178 - 179
3	21	2	1	C	178 - 179
4	21	2	1	D	178 - 179
1	22	2	3	A	180 - 186
2	22	2	3	B	180 - 186
3	22	2	3	C	180 - 186
4	22	2	3	D	180 - 186
1	23	2	1	A	187 - 188
2	23	2	1	B	187 - 188
3	23	2	1	C	187 - 188
4	23	2	1	D	187 - 188
1	24	2	6	A	189 - 190
2	24	2	6	B	189 - 190
3	24	2	6	C	189 - 190
4	24	2	6	D	189 - 190
1	25	2	1	A	191 - 193
2	25	2	1	B	191 - 193
3	25	2	1	C	191 - 193
4	25	2	1	D	191 - 193
1	26	2	3	A	194
2	26	2	3	B	194
3	26	2	3	C	194
4	26	2	3	D	194
1	27	2	1	A	195 - 197
2	27	2	1	B	195 - 197
3	27	2	1	C	195 - 197
4	27	2	1	D	195 - 197
1	28	2	3	A	198
2	28	2	3	B	198
3	28	2	3	C	198
4	28	2	3	D	198
1	29	2	1	A	199
2	29	2	1	B	199
3	29	2	1	C	199
4	29	2	1	D	199
1	30	2	3	A	200
2	30	2	3	B	200
3	30	2	3	C	200
4	30	2	3	D	200
1	31	2	1	A	201 - 207
2	31	2	1	B	201 - 207
3	31	2	1	C	201 - 207
4	31	2	1	D	201 - 207
1	32	2	3	A	208 - 216
2	32	2	3	B	208 - 216
3	32	2	3	C	208 - 216
4	32	2	3	D	208 - 216
1	33	2	6	A	217
2	33	2	6	B	217
3	33	2	6	C	217
4	33	2	6	D	217
1	34	2	3	A	218 - 226
2	34	2	3	B	218 - 226
3	34	2	3	C	218 - 226
4	34	2	3	D	218 - 226
1	35	2	6	A	601
2	35	2	6	B	601
3	35	2	6	C	601
4	35	2	6	D	601
1	36	2	6	A	2647
2	36	2	6	B	2647
3	36	2	6	A	2647
4	36	2	6	D	2647
1	37	2	6	A	4849 - 4852
2	37	2	6	B - D	4849 - 4852
3	37	2	6	C	4849 - 4852
4	37	2	6	D	4849 - 4852

NCS ensembles :

ID
1
2

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Protein / Sugars , 2 types, 8 molecules ABCD

#1: Protein

protein GH61E

Mass: 22569.922 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Thielavia terrestris (fungus) / Strain: NRLL 8126 / Gene: gh61e / Plasmid: pAlLo28 / Production host:

Aspergillus oryzae (mold) / Strain (production host): JaL250 / References: UniProt: D0VWZ9*PLUS

#2: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
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 , 4 types, 868 molecules

#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: SO₄
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 851 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.51 Å³/Da / Density % sol: 50.93 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 1.6 M MgSO4, 0.1 M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.5418 Å
Detector	Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Jan 17, 2005
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 1.902→15 Å / Num. obs: 69834 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Redundancy: 15.9 % / B_iso Wilson estimate: 18.5 Å² / R_sym value: 0.094 / Net I/σ(I): 31
Reflection shell	Resolution: 1.902→1.97 Å / Redundancy: 14.6 % / Mean I/σ(I) obs: 7.3 / R_sym value: 0.483 / % possible all: 100

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Processing

Software

Name	Version	Classification
MAR345dtb		data collection
SOLVE		phasing
REFMAC	5.2	refinement
DENZO		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure:

MIR / Resolution: 1.902→15 Å / Cor.coef. F_o:F_c: 0.947 / Cor.coef. F_o:F_c free: 0.938 / SU B: 2.965 / SU ML: 0.089 / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.168 / ESU R Free: 0.136 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20396	3449	5.1 %	RANDOM
R_work	0.18428	-	-	-
all	0.1853	64309	-	-
obs	0.1853	64309	96.68 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 16.959 Å²

Refinement step

Cycle: LAST / Resolution: 1.902→15 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6396	0	127	851	7374

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.022	6841
X-RAY DIFFRACTION	r_angle_refined_deg	1.108	1.946	9444
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.268	5	833
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.995	24.474	304
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.411	15	854
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.987	15	20
X-RAY DIFFRACTION	r_chiral_restr	0.075	0.2	982
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	5464
X-RAY DIFFRACTION	r_nbd_refined	0.178	0.2	3037
X-RAY DIFFRACTION	r_nbtor_refined	0.309	0.2	4561
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.127	0.2	816
X-RAY DIFFRACTION	r_metal_ion_refined	0.018	0.2	1
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.189	0.2	81
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.162	0.2	46
X-RAY DIFFRACTION	r_mcbond_it	0.513	1.5	4305
X-RAY DIFFRACTION	r_mcangle_it	0.924	2	6858
X-RAY DIFFRACTION	r_scbond_it	1.175	3	3021
X-RAY DIFFRACTION	r_scangle_it	1.811	4.5	2584

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	583	tight positional	0.03	0.05
1	2	B	583	tight positional	0.03	0.05
1	3	C	583	tight positional	0.04	0.05
1	4	D	583	tight positional	0.03	0.05
2	1	A	559	tight positional	0.04	0.05
2	2	B	559	tight positional	0.04	0.05
2	3	C	559	tight positional	0.05	0.05
2	4	D	559	tight positional	0.04	0.05
1	1	A	147	loose positional	0.31	5
1	2	B	147	loose positional	0.33	5
1	3	C	147	loose positional	0.32	5
1	4	D	147	loose positional	0.35	5
2	1	A	268	loose positional	0.51	5
2	2	B	268	loose positional	0.47	5
2	3	C	268	loose positional	0.49	5
2	4	D	268	loose positional	0.37	5
1	1	A	583	tight thermal	0.1	0.5
1	2	B	583	tight thermal	0.15	0.5
1	3	C	583	tight thermal	0.11	0.5
1	4	D	583	tight thermal	0.08	0.5
2	1	A	559	tight thermal	0.09	0.5
2	2	B	559	tight thermal	0.11	0.5
2	3	C	559	tight thermal	0.09	0.5
2	4	D	559	tight thermal	0.07	0.5
1	1	A	147	loose thermal	1.58	10
1	2	B	147	loose thermal	2.02	10
1	3	C	147	loose thermal	1.39	10
1	4	D	147	loose thermal	1.27	10
2	1	A	268	loose thermal	2.56	10
2	2	B	268	loose thermal	1.25	10
2	3	C	268	loose thermal	1.35	10
2	4	D	268	loose thermal	1.5	10

LS refinement shell

Resolution: 1.902→1.951 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.254	201	-
R_work	0.222	4661	-
obs	-	-	95.6 %

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