PDB-4n3e: Crystal structure of Hyp-1, a St John's wort PR-10 protein, in co...

Basic information

• Entry: Database: PDB / ID: 4n3e
• Title: Crystal structure of Hyp-1, a St John's wort PR-10 protein, in complex with 8-anilino-1-naphthalene sulfonate (ANS)
• Components: Phenolic oxidative coupling protein
• Keywords: PLANT PROTEIN / PLANT HORMONE BINDING / PHYTOHORMONE BINDING / CYTOKININ / PLANT DEFENSE / PATHOGENESIS-RELATED PROTEIN / PR-10 PROTEIN / HYPERICIN / DEPRESSION / PR-10 FOLD / HYDROPHOBIC CAVITY / GLYCINE-RICH LOOP / ANS DISPLACEMENT ASSAY (ADA) / COMMENSURATELY MODULATED SUPERSTRUCTURE / TETARTOHEDRAL TWINNING

Function / homology

Function:

abscisic acid binding / abscisic acid-activated signaling pathway / protein phosphatase inhibitor activity / defense response / signaling receptor activity / nucleus / cytoplasm

Domain/homology:

Pathogenesis-related proteins Bet v I family signature. / Bet v I type allergen / Bet v I/Major latex protein / Pathogenesis-related protein Bet v 1 family / : / START domain / Alpha-D-Glucose-1,6-Bisphosphate; Chain A, domain 4 / START-like domain superfamily / 2-Layer Sandwich / Alpha Beta

Component:

8-ANILINO-1-NAPHTHALENE SULFONATE / Phenolic oxidative coupling protein

• Biological species: Hypericum perforatum (plant)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.43 Å
• Authors: Sliwiak, J. / Dauter, Z. / Mccoy, A.J. / Read, R.J. / Jaskolski, M.
• Citation: Journal: Acta Crystallogr.,Sect.D / Year: 2014; Title: Likelihood-based molecular-replacement solution for a highly pathological crystal with tetartohedral twinning and sevenfold translational noncrystallographic symmetry.; Authors: Sliwiak, J. / Jaskolski, M. / Dauter, Z. / McCoy, A.J. / Read, R.J.

History

Deposition	Oct 7, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 26, 2014	Provider: repository / Type: Initial release
Revision 1.1	Dec 10, 2014	Group: Structure summary
Revision 1.2	Nov 15, 2017	Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_atoms / software
Revision 1.3	Sep 20, 2023	Group: Advisory / Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_unobs_or_zero_occ_atoms / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Assembly

Deposited unit

A: Phenolic oxidative coupling protein

B: Phenolic oxidative coupling protein

C: Phenolic oxidative coupling protein

D: Phenolic oxidative coupling protein

E: Phenolic oxidative coupling protein

F: Phenolic oxidative coupling protein

G: Phenolic oxidative coupling protein

H: Phenolic oxidative coupling protein

I: Phenolic oxidative coupling protein

J: Phenolic oxidative coupling protein

K: Phenolic oxidative coupling protein

L: Phenolic oxidative coupling protein

M: Phenolic oxidative coupling protein

N: Phenolic oxidative coupling protein

O: Phenolic oxidative coupling protein

P: Phenolic oxidative coupling protein

Q: Phenolic oxidative coupling protein

R: Phenolic oxidative coupling protein

S: Phenolic oxidative coupling protein

T: Phenolic oxidative coupling protein

U: Phenolic oxidative coupling protein

V: Phenolic oxidative coupling protein

W: Phenolic oxidative coupling protein

X: Phenolic oxidative coupling protein

Y: Phenolic oxidative coupling protein

Z: Phenolic oxidative coupling protein

a: Phenolic oxidative coupling protein

b: Phenolic oxidative coupling protein

hetero molecules

Summary:

• 545 kDa, 28 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	545,269	122
Polymers	517,863	28
Non-polymers	27,406	94
Water	631	35

1

A: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,692	5
Polymers	18,495	1
Non-polymers	1,197	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

2

B: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 20 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,992	6
Polymers	18,495	1
Non-polymers	1,497	5
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

3

C: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,931	6
Polymers	18,495	1
Non-polymers	1,436	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

4

D: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,393	4
Polymers	18,495	1
Non-polymers	898	3
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

5

E: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 20 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,992	6
Polymers	18,495	1
Non-polymers	1,497	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

6

F: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 18.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,794	2
Polymers	18,495	1
Non-polymers	299	1
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

7

G: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 20 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,992	6
Polymers	18,495	1
Non-polymers	1,497	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

8

H: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,393	4
Polymers	18,495	1
Non-polymers	898	3
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

9

I: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 20 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,992	6
Polymers	18,495	1
Non-polymers	1,497	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

10

J: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.1 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,094	3
Polymers	18,495	1
Non-polymers	599	2
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

11

K: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,393	4
Polymers	18,495	1
Non-polymers	898	3
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

12

L: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 20 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,992	6
Polymers	18,495	1
Non-polymers	1,497	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

13

M: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,393	4
Polymers	18,495	1
Non-polymers	898	3
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

14

N: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,692	5
Polymers	18,495	1
Non-polymers	1,197	4
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

15

O: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.1 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,094	3
Polymers	18,495	1
Non-polymers	599	2
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

16

P: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.1 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,094	3
Polymers	18,495	1
Non-polymers	599	2
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

17

Q: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,393	4
Polymers	18,495	1
Non-polymers	898	3
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

18

R: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,692	5
Polymers	18,495	1
Non-polymers	1,197	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

19

S: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 18.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,794	2
Polymers	18,495	1
Non-polymers	299	1
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

20

T: Phenolic oxidative coupling protein

Summary:

• defined by author&software
• 18.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,495	1
Polymers	18,495	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

21

U: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 20 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,992	6
Polymers	18,495	1
Non-polymers	1,497	5
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

22

V: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,190	4
Polymers	18,495	1
Non-polymers	695	3
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

23

W: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,692	5
Polymers	18,495	1
Non-polymers	1,197	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

24

X: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,489	5
Polymers	18,495	1
Non-polymers	994	4
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

25

Y: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,692	5
Polymers	18,495	1
Non-polymers	1,197	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

26

Z: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,631	5
Polymers	18,495	1
Non-polymers	1,136	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

27

a: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 18.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,794	2
Polymers	18,495	1
Non-polymers	299	1
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

28

b: Phenolic oxidative coupling protein

hetero molecules

Summary:

• defined by author&software
• 19.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,489	5
Polymers	18,495	1
Non-polymers	994	4
Water	18	1

Symmetry operations:

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

Calculated values:

Method	PISA

Unit cell

Length a, b, c (Å)	146.290, 146.290, 298.560
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	5
Space group name H-M	C121

• Details: THE PROTEIN IS MONOMERIC IN SOLUTION, BUT FORMS DIMERS IN THE CRYSTAL STRUCTURE VIA ANTIPARALLEL INTERMOLECULAR BETA-SHEETS INVOLVING STRANDS BETA1. THE PAIRING SCHEME IS AB, CD, ..., YZ,...

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R S ...
Phenolic oxidative coupling protein / Phenolic oxidative coupling protein Hyp-1

Details:

Mass: 18495.109 Da / Num. of mol.: 28
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Hypericum perforatum (plant) / Gene: hyp-1, HYP1.1 / Plasmid: pET151/D / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q8H1L1

#2: Chemical

A-201 A-202 A-203 A-204 B-201 B-202 B-203 B-204 B-205 C-201 C-202 C-203 C-204 D-201 D-202 D-203 E-201 E-202 E-203 E-204 ...
ChemComp-2AN / 8-ANILINO-1-NAPHTHALENE SULFONATE

Details:

Mass: 299.344 Da / Num. of mol.: 89 / Source method: obtained synthetically / Formula: C₁₆H₁₃NO₃S

#3: Chemical

C-205 Z-204 ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES

Details:

Mass: 238.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM

#4: Chemical

V-203 X-204 b-204 ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO₄

#5: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 35 / Source method: isolated from a natural source / Formula: H₂O

• Sequence details: RESIDUES NUMBERED -5 TO 0 ARE FROM A CLONING ARTIFACT. RESIDUES 1-159 ARE FROM THE GENUINE PROTEIN SEQUENCE. THE AMINO ACID SEQUENCE OF THE PRESENT PROTEIN DIFFERS FROM THE DEPOSITED SEQUENCE Q8H1L1 POSSIBLY BECAUSE OF GENETIC VARIABILITY

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.08 ų/Da / Density % sol: 60.12 %
• Crystal grow: Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 7.5 ; Details: HEPES 0.1 M, tribasic sodium citrate 1.3 M, glycerol 10% , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 22-BM / Wavelength: 1 Å
• Detector: Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Oct 21, 2011 / Details: FOCUSING MIRRORS
• Radiation: Monochromator: SAGITALLY FOCUSED SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.251
1	1	-K, -H, -L	2	0.292
1	1	-h,-k,l	3	0.249
1	1	K, H, -L	4	0.209

• Reflection: Resolution: 2.43→50 Å / Num. obs: 61810 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 8 % / R_merge(I) obs: 0.075 / Net I/σ(I): 26.435
• Reflection shell: Resolution: 2.43→2.52 Å / Redundancy: 7.1 % / R_merge(I) obs: 0.758 / Mean I/σ(I) obs: 2.64 / Num. unique all: 6043 / % possible all: 99.2

Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
REFMAC	5.7.0029	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3IE5

3ie5

Resolution: 2.43→48.87 Å / Cor.coef. F_o:F_c: 0.94 / Cor.coef. F_o:F_c free: 0.933 / Cross valid method: R-FREE / σ(F): 0 / ESU R: 0.078 / ESU R Free: 0.058 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGEN ATOMS WERE ADDED AT RIDING POSITIONS. The reflection data set for refinement in monoclinic symmetry was obtained by expansion of a tetartohedrally twinned data set merged in tetragonal symmetry

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.27759	3077	1.3 %	RANDOM
Rwork	0.22278	-	-	-
obs	0.22353	232268	99.7 %	-

• 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: 46.042 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.24 Å2	-0 Å2	-11.43 Å2
2-	-	-15.3 Å2	-0 Å2
3-	-	-	15.06 Å2

Refinement step

Cycle: LAST / Resolution: 2.43→48.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	35224	0	1914	35	37173

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.019	38208
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	35737
X-RAY DIFFRACTION	r_angle_refined_deg	2.182	2.005	51855
X-RAY DIFFRACTION	r_angle_other_deg	3.648	3	82416
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.507	5	4442
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.919	24.972	1619
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.043	15	6308
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.576	15	84
X-RAY DIFFRACTION	r_chiral_restr	0.116	0.2	5475
X-RAY DIFFRACTION	r_gen_planes_refined	0.015	0.021	42347
X-RAY DIFFRACTION	r_gen_planes_other	0.042	0.02	9027
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.43→2.493 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rwork	0.141	16769	-
obs	-	-	96.96 %