PDB-9frt: Crystal structure of trans-o-hydroxybenzylidenepyruvate hydratase...

ID or keywords:

Entry

Database: PDB / ID: 9frt

Title

Crystal structure of trans-o-hydroxybenzylidenepyruvate hydratase-aldolase from Pseudomonas fluorescens N3

Components

Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

Keywords

LYASE / hydratase / aldolase

Function / homology

Function and homology information

trans-o-hydroxybenzylidenepyruvate hydratase-aldolase / 4-hydroxy-tetrahydrodipicolinate synthase activity / catabolic process
Similarity search - Function

Biological species

Pseudomonas fluorescens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.96 Å

Authors

Milani, M.

Funding support

1items

Citation

Journal: Biochem.Biophys.Res.Commun. / Year: 2025
Title: Structural snapshots of the aldol condensation reaction of the enzyme trans-o-hydroxybenzylidenepyruvate hydratase-aldolase from Pseudomonas fluorescens N3.
Authors: Ferrara, S. / Braggiotti, B. / Mastrangelo, E. / Di Gennaro, P. / Bertoni, G. / Milani, M.

History

Deposition	Jun 19, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 25, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9frt.cif.gz	582.3 KB	Display	PDBx/mmCIF format
PDB format	pdb9frt.ent.gz	470.3 KB	Display	PDB format
PDBx/mmJSON format	9frt.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/fr/9frt ftp://data.pdbj.org/pub/pdb/validation_reports/fr/9frt	HTTPS FTP

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Related structure data

Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

B: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

C: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

D: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

G: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

H: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

J: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

K: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

hetero molecules

309 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

B: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

C: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

D: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

hetero molecules

defined by author
Evidence: light scattering
155 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

H: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

J: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

K: Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase

hetero molecules

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

Unit cell

Length a, b, c (Å)	199.700, 199.890, 144.150
Angle α, β, γ (deg.)	90.000, 133.790, 90.000
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	A-863- HOH

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Auth asym-ID: A / Label asym-ID: A

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth seq-ID	Label seq-ID
1	1	1	SER	SER	LEU	LEU	9 - 333	21 - 345
2	1	1	SER	SER	LEU	LEU	9 - 333	21 - 345
3	2	2	THR	THR	LYS	LYS	8 - 334	20 - 346
4	2	2	THR	THR	LYS	LYS	8 - 334	20 - 346
5	3	3	THR	THR	GLU	GLU	8 - 332	20 - 344
6	3	3	THR	THR	GLU	GLU	8 - 332	20 - 344
7	4	4	SER	SER	LEU	LEU	9 - 333	21 - 345
8	4	4	SER	SER	LEU	LEU	9 - 333	21 - 345
9	5	5	THR	THR	LYS	LYS	8 - 334	20 - 346
10	5	5	THR	THR	LYS	LYS	8 - 334	20 - 346
11	6	6	SER	SER	GLU	GLU	9 - 332	21 - 344
12	6	6	SER	SER	GLU	GLU	9 - 332	21 - 344
13	7	7	SER	SER	LEU	LEU	9 - 333	21 - 345
14	7	7	SER	SER	LEU	LEU	9 - 333	21 - 345
15	8	8	SER	SER	LEU	LEU	9 - 333	21 - 345
16	8	8	SER	SER	LEU	LEU	9 - 333	21 - 345
17	9	9	SER	SER	GLU	GLU	9 - 332	21 - 344
18	9	9	SER	SER	GLU	GLU	9 - 332	21 - 344
19	10	10	SER	SER	LYS	LYS	9 - 334	21 - 346
20	10	10	SER	SER	LYS	LYS	9 - 334	21 - 346
21	11	11	SER	SER	LEU	LEU	9 - 333	21 - 345
22	11	11	SER	SER	LEU	LEU	9 - 333	21 - 345
23	12	12	SER	SER	GLU	GLU	9 - 332	21 - 344
24	12	12	SER	SER	GLU	GLU	9 - 332	21 - 344
25	13	13	SER	SER	LYS	LYS	9 - 334	21 - 346
26	13	13	SER	SER	LYS	LYS	9 - 334	21 - 346
27	14	14	THR	THR	GLU	GLU	8 - 332	20 - 344
28	14	14	THR	THR	GLU	GLU	8 - 332	20 - 344
29	15	15	SER	SER	LEU	LEU	9 - 333	21 - 345
30	15	15	SER	SER	LEU	LEU	9 - 333	21 - 345
31	16	16	THR	THR	LYS	LYS	8 - 334	20 - 346
32	16	16	THR	THR	LYS	LYS	8 - 334	20 - 346
33	17	17	SER	SER	GLU	GLU	9 - 332	21 - 344
34	17	17	SER	SER	GLU	GLU	9 - 332	21 - 344
35	18	18	SER	SER	LEU	LEU	9 - 333	21 - 345
36	18	18	SER	SER	LEU	LEU	9 - 333	21 - 345
37	19	19	SER	SER	GLU	GLU	9 - 332	21 - 344
38	19	19	SER	SER	GLU	GLU	9 - 332	21 - 344
39	20	20	THR	THR	GLU	GLU	8 - 332	20 - 344
40	20	20	THR	THR	GLU	GLU	8 - 332	20 - 344
41	21	21	SER	SER	GLU	GLU	9 - 332	21 - 344
42	21	21	SER	SER	GLU	GLU	9 - 332	21 - 344
43	22	22	SER	SER	GLU	GLU	9 - 332	21 - 344
44	22	22	SER	SER	GLU	GLU	9 - 332	21 - 344
45	23	23	SER	SER	LEU	LEU	9 - 333	21 - 345
46	23	23	SER	SER	LEU	LEU	9 - 333	21 - 345
47	24	24	SER	SER	GLU	GLU	9 - 332	21 - 344
48	24	24	SER	SER	GLU	GLU	9 - 332	21 - 344
49	25	25	SER	SER	LYS	LYS	9 - 334	21 - 346
50	25	25	SER	SER	LYS	LYS	9 - 334	21 - 346
51	26	26	SER	SER	GLU	GLU	9 - 332	21 - 344
52	26	26	SER	SER	GLU	GLU	9 - 332	21 - 344
53	27	27	SER	SER	LEU	LEU	9 - 333	21 - 345
54	27	27	SER	SER	LEU	LEU	9 - 333	21 - 345
55	28	28	SER	SER	GLU	GLU	9 - 332	21 - 344
56	28	28	SER	SER	GLU	GLU	9 - 332	21 - 344

NCS ensembles :

ID	Details
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

#1: Protein	Trans-O-hydroxybenzylidenepyruvate hydratase-aldolase / 2'-hydroxybenzalpyruvate aldolase Mass: 38387.730 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas fluorescens (bacteria) / Gene: nahE / Production host: Escherichia coli (E. coli) References: UniProt: C3KFM9, trans-o-hydroxybenzylidenepyruvate hydratase-aldolase
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: PO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3180 / 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: 3.38 Å³/Da / Density % sol: 63.63 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.4 M Ammonium phosphate monobasic

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID14-1 / Wavelength: 0.9334 Å

Detector

Type: ADSC QUANTUM 4 / Detector: CCD / Date: Sep 12, 2010

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9334 Å / Relative weight: 1

Reflection twin

Type	Crystal-ID	ID	Operator	Domain-ID	Fraction
pseudo-merohedral	1	1	H, K, L	1	0.503
pseudo-merohedral	2	2	H, -K, -H-L	2	0.0429
pseudo-merohedral	3	3	-K, -H, -1/2H+1/2K-L	3	0.3341
pseudo-merohedral	4	4	K, H, -1/2H-1/2K-L	4	0.12

Reflection

Resolution: 1.96→36.04 Å / Num. obs: 277447 / % possible obs: 95.6 % / Redundancy: 2 % / CC_1/2: 0.933 / R_rim(I) all: 0.134 / Net I/σ(I): 5.1

Reflection shell

Resolution: 1.96→2.06 Å / Mean I/σ(I) obs: 3.4 / Num. unique obs: 40163 / CC_1/2: 0.897 / R_rim(I) all: 0.218

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0425	refinement
iMOSFLM		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.96→36.04 Å / Cor.coef. F_o:F_c: 0.963 / Cor.coef. F_o:F_c free: 0.951 / Cross valid method: FREE R-VALUE / ESU R: 0.023 / ESU R Free: 0.022
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.1684	13909	5.02 %
R_work	0.1394	263188	-
all	0.141	-	-
obs	-	277097	94.739 %

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: 15.55 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.704 Å²	0 Å²	-0.56 Å²
2-	-	4.342 Å²	0 Å²
3-	-	-	-8.046 Å²

Refinement step

Cycle: LAST / Resolution: 1.96→36.04 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20265	0	128	3180	23573

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.012	21097
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.016	19825
X-RAY DIFFRACTION	r_angle_refined_deg	1.815	1.816	28765
X-RAY DIFFRACTION	r_angle_other_deg	0.983	1.757	45679
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.388	5	2674
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	13.42	5	172
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.272	10	3403
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	16.549	10	910
X-RAY DIFFRACTION	r_chiral_restr	0.101	0.2	3184
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	25257
X-RAY DIFFRACTION	r_gen_planes_other	0.014	0.02	4867
X-RAY DIFFRACTION	r_nbd_refined	0.235	0.2	4808
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.209	0.2	19618
X-RAY DIFFRACTION	r_nbtor_refined	0.183	0.2	10634
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.079	0.2	10607
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.254	0.2	2621
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.151	0.2	18
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.383	0.2	46
X-RAY DIFFRACTION	r_nbd_other	0.239	0.2	125
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.292	0.2	40
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.133	0.2	4
X-RAY DIFFRACTION	r_mcbond_it	2.072	1.532	10507
X-RAY DIFFRACTION	r_mcbond_other	2.065	1.532	10507
X-RAY DIFFRACTION	r_mcangle_it	2.921	2.743	13139
X-RAY DIFFRACTION	r_mcangle_other	2.921	2.743	13140
X-RAY DIFFRACTION	r_scbond_it	2.839	1.812	10590
X-RAY DIFFRACTION	r_scbond_other	2.807	1.804	10527
X-RAY DIFFRACTION	r_scangle_it	4.182	3.199	15591
X-RAY DIFFRACTION	r_scangle_other	4.138	3.182	15496
X-RAY DIFFRACTION	r_lrange_it	6.217	16.494	26168
X-RAY DIFFRACTION	r_lrange_other	5.898	15.871	25048
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.062	0.05	11089
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.055	0.05	11248
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.06	0.05	11120
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.056	0.05	11201
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.063	0.05	11190
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.063	0.05	11067
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.063	0.05	11145
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.063	0.05	11121
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.057	0.05	11113
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.056	0.05	11141
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.06	0.05	11125
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.063	0.05	11060
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.06	0.05	11177
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.062	0.05	11212
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.061	0.05	11265
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.062	0.05	11257
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.066	0.05	11137
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.063	0.05	11206
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.056	0.05	11101
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.054	0.05	11156
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.062	0.05	11024
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.062	0.05	11060
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.059	0.05	11202
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.067	0.05	11108
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.061	0.05	11218
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.056	0.05	11053
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.054	0.05	11105
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.059	0.05	11179

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	0.06184	0.05009
1	2	A	X-RAY DIFFRACTION	Local ncs	0.06184	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.05542	0.05009
2	4	A	X-RAY DIFFRACTION	Local ncs	0.05542	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.06034	0.05009
3	6	A	X-RAY DIFFRACTION	Local ncs	0.06034	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.05641	0.05009
4	8	A	X-RAY DIFFRACTION	Local ncs	0.05641	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.06267	0.05009
5	10	A	X-RAY DIFFRACTION	Local ncs	0.06267	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.06295	0.05009
6	12	A	X-RAY DIFFRACTION	Local ncs	0.06295	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.06276	0.05009
7	14	A	X-RAY DIFFRACTION	Local ncs	0.06276	0.05009
8	15	A	X-RAY DIFFRACTION	Local ncs	0.06276	0.05009
8	16	A	X-RAY DIFFRACTION	Local ncs	0.06276	0.05009
9	17	A	X-RAY DIFFRACTION	Local ncs	0.0569	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.0569	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.0562	0.05009
10	20	A	X-RAY DIFFRACTION	Local ncs	0.0562	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.06005	0.05009
11	22	A	X-RAY DIFFRACTION	Local ncs	0.06005	0.05009
12	23	A	X-RAY DIFFRACTION	Local ncs	0.06325	0.05009
12	24	A	X-RAY DIFFRACTION	Local ncs	0.06325	0.05009
13	25	A	X-RAY DIFFRACTION	Local ncs	0.06021	0.05009
13	26	A	X-RAY DIFFRACTION	Local ncs	0.06021	0.05009
14	27	A	X-RAY DIFFRACTION	Local ncs	0.06225	0.0501
14	28	A	X-RAY DIFFRACTION	Local ncs	0.06225	0.0501
15	29	A	X-RAY DIFFRACTION	Local ncs	0.06054	0.05009
15	30	A	X-RAY DIFFRACTION	Local ncs	0.06054	0.05009
16	31	A	X-RAY DIFFRACTION	Local ncs	0.06181	0.05009
16	32	A	X-RAY DIFFRACTION	Local ncs	0.06181	0.05009
17	33	A	X-RAY DIFFRACTION	Local ncs	0.06615	0.0501
17	34	A	X-RAY DIFFRACTION	Local ncs	0.06615	0.0501
18	35	A	X-RAY DIFFRACTION	Local ncs	0.06332	0.05009
18	36	A	X-RAY DIFFRACTION	Local ncs	0.06332	0.05009
19	37	A	X-RAY DIFFRACTION	Local ncs	0.05557	0.05009
19	38	A	X-RAY DIFFRACTION	Local ncs	0.05557	0.05009
20	39	A	X-RAY DIFFRACTION	Local ncs	0.05382	0.0501
20	40	A	X-RAY DIFFRACTION	Local ncs	0.05382	0.0501
21	41	A	X-RAY DIFFRACTION	Local ncs	0.06248	0.05009
21	42	A	X-RAY DIFFRACTION	Local ncs	0.06248	0.05009
22	43	A	X-RAY DIFFRACTION	Local ncs	0.06231	0.05009
22	44	A	X-RAY DIFFRACTION	Local ncs	0.06231	0.05009
23	45	A	X-RAY DIFFRACTION	Local ncs	0.05858	0.0501
23	46	A	X-RAY DIFFRACTION	Local ncs	0.05858	0.0501
24	47	A	X-RAY DIFFRACTION	Local ncs	0.06735	0.05009
24	48	A	X-RAY DIFFRACTION	Local ncs	0.06735	0.05009
25	49	A	X-RAY DIFFRACTION	Local ncs	0.0611	0.0501
25	50	A	X-RAY DIFFRACTION	Local ncs	0.0611	0.0501
26	51	A	X-RAY DIFFRACTION	Local ncs	0.05579	0.05009
26	52	A	X-RAY DIFFRACTION	Local ncs	0.05579	0.05009
27	53	A	X-RAY DIFFRACTION	Local ncs	0.05426	0.05009
27	54	A	X-RAY DIFFRACTION	Local ncs	0.05426	0.05009
28	55	A	X-RAY DIFFRACTION	Local ncs	0.05922	0.0501
28	56	A	X-RAY DIFFRACTION	Local ncs	0.05922	0.0501

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.96-2.007	0.189	985	0.152	17703	X-RAY DIFFRACTION	86.6027
2.007-2.062	0.171	1077	0.137	19532	X-RAY DIFFRACTION	97.6545
2.062-2.122	0.176	1041	0.134	18862	X-RAY DIFFRACTION	97.2871
2.122-2.188	0.181	887	0.133	18413	X-RAY DIFFRACTION	97.0044
2.188-2.259	0.167	971	0.125	17748	X-RAY DIFFRACTION	97.2365
2.259-2.339	0.168	910	0.129	17081	X-RAY DIFFRACTION	96.757
2.339-2.427	0.179	918	0.129	16466	X-RAY DIFFRACTION	96.6422
2.427-2.526	0.162	675	0.126	16084	X-RAY DIFFRACTION	96.377
2.526-2.638	0.174	739	0.132	15135	X-RAY DIFFRACTION	96.0315
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2.916-3.093	0.16	670	0.139	12990	X-RAY DIFFRACTION	95.1187
3.093-3.307	0.176	703	0.143	12000	X-RAY DIFFRACTION	94.6149
3.307-3.571	0.162	652	0.158	11146	X-RAY DIFFRACTION	94.0304
3.571-3.912	0.173	476	0.152	10295	X-RAY DIFFRACTION	93.2958
3.912-4.373	0.151	549	0.135	9093	X-RAY DIFFRACTION	92.6492
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6.18-8.727	0.154	290	0.157	5085	X-RAY DIFFRACTION	88.6379
8.727-36.04	0.209	156	0.17	2666	X-RAY DIFFRACTION	83.2694

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