PDB-9mjg: Crystal structure of HAT1 in complex with XS380871

ID or keywords:

Entry

Database: PDB / ID: 9mjg

Title

Crystal structure of HAT1 in complex with XS380871

Components

Histone acetyltransferase type B catalytic subunit

Keywords

TRANSFERASE / HAT1 / acetyltransferase / ligand / SGC

Function / homology

Function and homology information

histone acetyltransferase activity / subtelomeric heterochromatin formation / histone acetyltransferase / histone binding / chromosome, telomeric region / nucleus
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.58 Å

Authors

Zeng, H. / Li, F. / Wang, X. / Sun, J. / Dong, A. / Peng, H. / Arrowsmith, C.H. / Edwards, A.M. / Halabelian, L. / Structural Genomics Consortium (SGC)

Funding support

1items

Citation

Journal: To be published
Title: Crystal structure of HAT1 in complex with XS380871
Authors: Zeng, H. / Li, F. / Wang, X. / Sun, J. / Dong, A. / Peng, H. / Arrowsmith, C.H. / Edwards, A.M. / Halabelian, L. / Structural Genomics Consortium (SGC)

History

Deposition	Dec 15, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 5, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9mjg.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb9mjg.ent.gz		Display	PDB format
PDBx/mmJSON format	9mjg.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/mj/9mjg ftp://data.pdbj.org/pub/pdb/validation_reports/mj/9mjg	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
Related items in Molecule of the Month	#122 - Feb 2010 Enhanceosome similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #67 - Jul 2005 TATA-Binding Protein similarity (1) #97 - Jan 2008 Circadian Clock Proteins similarity (1)

Deposited unit

A: Histone acetyltransferase type B catalytic subunit

B: Histone acetyltransferase type B catalytic subunit

C: Histone acetyltransferase type B catalytic subunit

D: Histone acetyltransferase type B catalytic subunit

E: Histone acetyltransferase type B catalytic subunit

F: Histone acetyltransferase type B catalytic subunit

G: Histone acetyltransferase type B catalytic subunit

H: Histone acetyltransferase type B catalytic subunit

hetero molecules

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

1

A: Histone acetyltransferase type B catalytic subunit

hetero molecules

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

2

B: Histone acetyltransferase type B catalytic subunit

hetero molecules

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

3

C: Histone acetyltransferase type B catalytic subunit

hetero molecules

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

4

D: Histone acetyltransferase type B catalytic subunit

hetero molecules

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

5

E: Histone acetyltransferase type B catalytic subunit

hetero molecules

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

6

F: Histone acetyltransferase type B catalytic subunit

hetero molecules

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

7

G: Histone acetyltransferase type B catalytic subunit

hetero molecules

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

8

H: Histone acetyltransferase type B catalytic subunit

hetero molecules

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

Unit cell

Length a, b, c (Å)	78.889, 87.838, 118.029
Angle α, β, γ (deg.)	84.376, 80.069, 76.763
Int Tables number	1
Space group name H-M	P1

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	LEU	LEU	LEU	LEU	22 - 338	3 - 319
2	1	1	LEU	LEU	LEU	LEU	22 - 338	3 - 319
3	2	2	ALA	ALA	LEU	LEU	23 - 338	4 - 319
4	2	2	ALA	ALA	LEU	LEU	23 - 338	4 - 319
5	3	3	LEU	LEU	VAL	VAL	22 - 339	3 - 320
6	3	3	LEU	LEU	VAL	VAL	22 - 339	3 - 320
7	4	4	ALA	ALA	VAL	VAL	23 - 339	4 - 320
8	4	4	ALA	ALA	VAL	VAL	23 - 339	4 - 320
9	5	5	LEU	LEU	VAL	VAL	22 - 339	3 - 320
10	5	5	LEU	LEU	VAL	VAL	22 - 339	3 - 320
11	6	6	LEU	LEU	VAL	VAL	22 - 339	3 - 320
12	6	6	LEU	LEU	VAL	VAL	22 - 339	3 - 320
13	7	7	ALA	ALA	LEU	LEU	23 - 338	4 - 319
14	7	7	ALA	ALA	LEU	LEU	23 - 338	4 - 319
15	8	8	ALA	ALA	VAL	VAL	23 - 339	4 - 320
16	8	8	ALA	ALA	VAL	VAL	23 - 339	4 - 320
17	9	9	LEU	LEU	VAL	VAL	22 - 339	3 - 320
18	9	9	LEU	LEU	VAL	VAL	22 - 339	3 - 320
19	10	10	ALA	ALA	LEU	LEU	23 - 338	4 - 319
20	10	10	ALA	ALA	LEU	LEU	23 - 338	4 - 319
21	11	11	LEU	LEU	LEU	LEU	22 - 338	3 - 319
22	11	11	LEU	LEU	LEU	LEU	22 - 338	3 - 319
23	12	12	LEU	LEU	LEU	LEU	22 - 338	3 - 319
24	12	12	LEU	LEU	LEU	LEU	22 - 338	3 - 319
25	13	13	ALA	ALA	VAL	VAL	23 - 339	4 - 320
26	13	13	ALA	ALA	VAL	VAL	23 - 339	4 - 320
27	14	14	ALA	ALA	VAL	VAL	23 - 339	4 - 320
28	14	14	ALA	ALA	VAL	VAL	23 - 339	4 - 320
29	15	15	ALA	ALA	VAL	VAL	23 - 339	4 - 320
30	15	15	ALA	ALA	VAL	VAL	23 - 339	4 - 320
31	16	16	ALA	ALA	LEU	LEU	23 - 338	4 - 319
32	16	16	ALA	ALA	LEU	LEU	23 - 338	4 - 319
33	17	17	ALA	ALA	LEU	LEU	23 - 338	4 - 319
34	17	17	ALA	ALA	LEU	LEU	23 - 338	4 - 319
35	18	18	ALA	ALA	VAL	VAL	23 - 339	4 - 320
36	18	18	ALA	ALA	VAL	VAL	23 - 339	4 - 320
37	19	19	ALA	ALA	VAL	VAL	23 - 339	4 - 320
38	19	19	ALA	ALA	VAL	VAL	23 - 339	4 - 320
39	20	20	LEU	LEU	VAL	VAL	22 - 339	3 - 320
40	20	20	LEU	LEU	VAL	VAL	22 - 339	3 - 320
41	21	21	LEU	LEU	VAL	VAL	22 - 339	3 - 320
42	21	21	LEU	LEU	VAL	VAL	22 - 339	3 - 320
43	22	22	ALA	ALA	VAL	VAL	23 - 339	4 - 320
44	22	22	ALA	ALA	VAL	VAL	23 - 339	4 - 320
45	23	23	ALA	ALA	VAL	VAL	23 - 339	4 - 320
46	23	23	ALA	ALA	VAL	VAL	23 - 339	4 - 320
47	24	24	ALA	ALA	VAL	VAL	23 - 339	4 - 320
48	24	24	ALA	ALA	VAL	VAL	23 - 339	4 - 320
49	25	25	ALA	ALA	VAL	VAL	23 - 339	4 - 320
50	25	25	ALA	ALA	VAL	VAL	23 - 339	4 - 320
51	26	26	LEU	LEU	VAL	VAL	22 - 339	3 - 320
52	26	26	LEU	LEU	VAL	VAL	22 - 339	3 - 320
53	27	27	ALA	ALA	LEU	LEU	23 - 338	4 - 319
54	27	27	ALA	ALA	LEU	LEU	23 - 338	4 - 319
55	28	28	ALA	ALA	LEU	LEU	23 - 338	4 - 319
56	28	28	ALA	ALA	LEU	LEU	23 - 338	4 - 319

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	Histone acetyltransferase type B catalytic subunit Mass: 37823.992 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: HAT1, hCG_16790 / Production host: Escherichia coli (E. coli) / References: UniProt: A0AAG2UVM1, histone acetyltransferase
#2: Chemical	ChemComp-A1BLX / (4S,7R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione Mass: 440.421 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₃H₂₁FN₂O₆ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 92 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
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: 2.59 Å³/Da / Density % sol: 52.45 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 25% w/v lithium sulfate, 0.2 M HEPES, pH 7.5

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

ALS

/ Beamline: 5.0.2 / Wavelength: 0.97741 Å

Detector

Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Nov 8, 2024

Radiation

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

Radiation wavelength

Wavelength: 0.97741 Å / Relative weight: 1

Reflection

Resolution: 2.58→50 Å / Num. obs: 92226 / % possible obs: 96 % / Redundancy: 2.8 % / CC_1/2: 0.984 / CC star: 0.996 / R_merge(I) obs: 0.127 / R_pim(I) all: 0.088 / R_rim(I) all: 0.155 / Χ²: 1.147 / Net I/σ(I): 5.7 / Num. measured all: 258595

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	CC star	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.58-2.62	2.3	0.653	3706	0.602	0.867	0.495	0.825	1.064	76.5
2.62-2.67	2.4	0.681	4045	0.574	0.854	0.507	0.854	1.136	83.7
2.67-2.72	2.4	0.592	4204	0.63	0.879	0.441	0.743	1.15	88.4
2.72-2.78	2.6	0.541	4511	0.723	0.916	0.388	0.67	1.108	93.8
2.78-2.84	2.8	0.538	4661	0.738	0.922	0.37	0.656	1.148	96.7
2.84-2.91	2.9	0.516	4699	0.767	0.932	0.351	0.627	1.108	98
2.91-2.98	3	0.434	4717	0.803	0.944	0.292	0.526	1.16	98.3
2.98-3.06	3	0.38	4727	0.881	0.968	0.255	0.46	1.135	98.3
3.06-3.15	3	0.306	4735	0.92	0.979	0.206	0.371	1.157	98.5
3.15-3.25	3	0.238	4723	0.944	0.986	0.16	0.288	1.166	98.3
3.25-3.37	2.9	0.206	4699	0.951	0.987	0.139	0.25	1.183	98.3
3.37-3.5	2.9	0.163	4722	0.967	0.992	0.111	0.198	1.224	98.2
3.5-3.66	2.6	0.132	4730	0.965	0.991	0.095	0.164	1.237	98.7
3.66-3.85	2.7	0.11	4773	0.978	0.994	0.08	0.137	1.231	99
3.85-4.09	2.7	0.095	4727	0.98	0.995	0.068	0.117	1.197	99
4.09-4.41	3	0.078	4790	0.991	0.998	0.052	0.095	1.162	99.2
4.41-4.85	3	0.069	4737	0.993	0.998	0.046	0.083	1.149	99.1
4.85-5.56	3	0.065	4747	0.993	0.998	0.044	0.079	1.075	98.7
5.56-7	2.7	0.073	4789	0.991	0.998	0.051	0.09	1.098	99.6
7-50	3	0.042	4784	0.996	0.999	0.028	0.051	1.034	99.8

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0425	refinement
HKL-3000		data scaling
PHASER		phasing
HKL-3000		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.58→49.454 Å / Cor.coef. F_o:F_c: 0.916 / Cor.coef. F_o:F_c free: 0.89 / SU B: 33.632 / SU ML: 0.313 / Cross valid method: THROUGHOUT / ESU R: 1.229 / ESU R Free: 0.348
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2702	4581	4.991 %	RANDOM
R_work	0.2349	87207	-	-
all	0.237	-	-	-
obs	-	91788	96.101 %	-

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: 44.342 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.582 Å²	-1.128 Å²	0.033 Å²
2-	-	-0.064 Å²	1.341 Å²
3-	-	-	0.192 Å²

Refinement step

Cycle: LAST / Resolution: 2.58→49.454 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20079	0	256	92	20427

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.012	20943
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	18656
X-RAY DIFFRACTION	r_angle_refined_deg	1.266	1.831	28490
X-RAY DIFFRACTION	r_angle_other_deg	0.438	1.747	42763
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.835	5	2510
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	8.3	5	103
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.194	10	3102
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	13.879	10	1010
X-RAY DIFFRACTION	r_chiral_restr	0.06	0.2	3095
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	24918
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	5156
X-RAY DIFFRACTION	r_nbd_refined	0.205	0.2	3766
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.19	0.2	16789
X-RAY DIFFRACTION	r_nbtor_refined	0.189	0.2	10254
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.079	0.2	10394
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.164	0.2	321
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.041	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.228	0.2	72
X-RAY DIFFRACTION	r_nbd_other	0.202	0.2	215
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.213	0.2	15
X-RAY DIFFRACTION	r_mcbond_it	1.063	2.001	10067
X-RAY DIFFRACTION	r_mcbond_other	1.063	2.001	10067
X-RAY DIFFRACTION	r_mcangle_it	1.811	3.594	12568
X-RAY DIFFRACTION	r_mcangle_other	1.81	3.594	12569
X-RAY DIFFRACTION	r_scbond_it	1.098	2.039	10876
X-RAY DIFFRACTION	r_scbond_other	1.098	2.039	10877
X-RAY DIFFRACTION	r_scangle_it	1.852	3.733	15922
X-RAY DIFFRACTION	r_scangle_other	1.852	3.733	15923
X-RAY DIFFRACTION	r_lrange_it	3.082	20.458	22280
X-RAY DIFFRACTION	r_lrange_other	3.082	20.458	22278
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.054	0.05	10113
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.061	0.05	10095
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.039	0.05	10197
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.053	0.05	10171
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.056	0.05	10145
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.066	0.05	10091
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.06	0.05	10013
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.06	0.05	10004
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.049	0.05	10012
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.046	0.05	10091
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.056	0.05	10055
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.067	0.05	9873
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.064	0.05	9960
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.062	0.05	9945
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.065	0.05	9969
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.059	0.05	10008
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.054	0.05	9996
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.056	0.05	10099
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.046	0.05	10017
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.057	0.05	10015
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.059	0.05	9928
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.054	0.05	9978
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.054	0.05	10060
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.06	0.05	9969
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.061	0.05	10001
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.054	0.05	10137
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.053	0.05	10096
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.047	0.05	10059

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	0.05374	0.0501
1	2	A	X-RAY DIFFRACTION	Local ncs	0.05374	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.0613	0.0501
2	4	A	X-RAY DIFFRACTION	Local ncs	0.0613	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.03939	0.05011
3	6	A	X-RAY DIFFRACTION	Local ncs	0.03939	0.05011
4	7	A	X-RAY DIFFRACTION	Local ncs	0.05336	0.0501
4	8	A	X-RAY DIFFRACTION	Local ncs	0.05336	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.05613	0.0501
5	10	A	X-RAY DIFFRACTION	Local ncs	0.05613	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.06606	0.0501
6	12	A	X-RAY DIFFRACTION	Local ncs	0.06606	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.06017	0.0501
7	14	A	X-RAY DIFFRACTION	Local ncs	0.06017	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.05955	0.0501
8	16	A	X-RAY DIFFRACTION	Local ncs	0.05955	0.0501
9	17	A	X-RAY DIFFRACTION	Local ncs	0.04916	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.04916	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.04634	0.05011
10	20	A	X-RAY DIFFRACTION	Local ncs	0.04634	0.05011
11	21	A	X-RAY DIFFRACTION	Local ncs	0.05592	0.0501
11	22	A	X-RAY DIFFRACTION	Local ncs	0.05592	0.0501
12	23	A	X-RAY DIFFRACTION	Local ncs	0.0669	0.0501
12	24	A	X-RAY DIFFRACTION	Local ncs	0.0669	0.0501
13	25	A	X-RAY DIFFRACTION	Local ncs	0.06398	0.0501
13	26	A	X-RAY DIFFRACTION	Local ncs	0.06398	0.0501
14	27	A	X-RAY DIFFRACTION	Local ncs	0.06242	0.0501
14	28	A	X-RAY DIFFRACTION	Local ncs	0.06242	0.0501
15	29	A	X-RAY DIFFRACTION	Local ncs	0.0652	0.0501
15	30	A	X-RAY DIFFRACTION	Local ncs	0.0652	0.0501
16	31	A	X-RAY DIFFRACTION	Local ncs	0.05943	0.0501
16	32	A	X-RAY DIFFRACTION	Local ncs	0.05943	0.0501
17	33	A	X-RAY DIFFRACTION	Local ncs	0.05372	0.05011
17	34	A	X-RAY DIFFRACTION	Local ncs	0.05372	0.05011
18	35	A	X-RAY DIFFRACTION	Local ncs	0.05559	0.05011
18	36	A	X-RAY DIFFRACTION	Local ncs	0.05559	0.05011
19	37	A	X-RAY DIFFRACTION	Local ncs	0.04579	0.0501
19	38	A	X-RAY DIFFRACTION	Local ncs	0.04579	0.0501
20	39	A	X-RAY DIFFRACTION	Local ncs	0.05695	0.0501
20	40	A	X-RAY DIFFRACTION	Local ncs	0.05695	0.0501
21	41	A	X-RAY DIFFRACTION	Local ncs	0.05869	0.0501
21	42	A	X-RAY DIFFRACTION	Local ncs	0.05869	0.0501
22	43	A	X-RAY DIFFRACTION	Local ncs	0.05402	0.05011
22	44	A	X-RAY DIFFRACTION	Local ncs	0.05402	0.05011
23	45	A	X-RAY DIFFRACTION	Local ncs	0.0538	0.0501
23	46	A	X-RAY DIFFRACTION	Local ncs	0.0538	0.0501
24	47	A	X-RAY DIFFRACTION	Local ncs	0.05981	0.0501
24	48	A	X-RAY DIFFRACTION	Local ncs	0.05981	0.0501
25	49	A	X-RAY DIFFRACTION	Local ncs	0.06096	0.05011
25	50	A	X-RAY DIFFRACTION	Local ncs	0.06096	0.05011
26	51	A	X-RAY DIFFRACTION	Local ncs	0.0535	0.05011
26	52	A	X-RAY DIFFRACTION	Local ncs	0.0535	0.05011
27	53	A	X-RAY DIFFRACTION	Local ncs	0.05338	0.05011
27	54	A	X-RAY DIFFRACTION	Local ncs	0.05338	0.05011
28	55	A	X-RAY DIFFRACTION	Local ncs	0.04687	0.05011
28	56	A	X-RAY DIFFRACTION	Local ncs	0.04687	0.05011

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
2.58-2.647	0.354	286	0.368	5345	0.367	7090	0.914	0.921	79.4217	0.339
2.647-2.719	0.385	307	0.351	5689	0.353	6849	0.904	0.927	87.5456	0.322
2.719-2.798	0.392	313	0.33	5994	0.333	6686	0.909	0.936	94.3314	0.296
2.798-2.884	0.364	339	0.326	5992	0.328	6485	0.919	0.938	97.6253	0.291
2.884-2.978	0.338	314	0.307	5839	0.308	6273	0.925	0.941	98.087	0.271
2.978-3.082	0.299	301	0.274	5666	0.275	6069	0.944	0.955	98.3193	0.241
3.082-3.198	0.311	290	0.269	5502	0.271	5889	0.937	0.956	98.3529	0.242
3.198-3.328	0.315	259	0.263	5284	0.265	5643	0.936	0.959	98.2279	0.239
3.328-3.475	0.293	263	0.255	5076	0.256	5439	0.947	0.962	98.1614	0.234
3.475-3.644	0.281	258	0.233	4838	0.235	5164	0.951	0.968	98.6832	0.218
3.644-3.84	0.242	262	0.216	4646	0.217	4955	0.965	0.972	99.0515	0.203
3.84-4.071	0.244	229	0.191	4354	0.193	4625	0.963	0.978	99.0919	0.179
4.071-4.35	0.213	210	0.176	4176	0.177	4421	0.97	0.981	99.2083	0.169
4.35-4.696	0.208	180	0.166	3840	0.168	4061	0.977	0.983	98.9904	0.16
4.696-5.139	0.175	195	0.164	3518	0.164	3760	0.982	0.984	98.75	0.162
5.139-5.738	0.228	160	0.197	3204	0.199	3397	0.969	0.979	99.0286	0.194
5.738-6.611	0.288	157	0.239	2829	0.241	2998	0.955	0.968	99.5997	0.229
6.611-8.061	0.244	111	0.225	2440	0.226	2560	0.969	0.971	99.6484	0.223
8.061-11.251	0.194	90	0.187	1875	0.187	1969	0.978	0.98	99.7969	0.205
11.251-49.454	0.287	56	0.254	1078	0.256	1135	0.942	0.956	99.9119	0.278

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	1.4934	0.0436	-0.2145	1.7822	-0.1901	1.549	-0.0012	0.052	-0.0058	0.0838	-0.0556	0.0624	0.0667	0.0697	0.0568	0.1561	0.0458	-0.0063	0.2145	0.069	0.0326	-4.4023	-5.3528	-46.6412
2	1.4885	0.082	0.4016	1.9043	0.0423	1.8661	0.022	-0.024	-0.0061	0.1099	-0.0853	-0.1322	0.1189	0.0965	0.0633	0.1199	0.0409	0.009	0.2715	0.1346	0.0717	30.9049	28.4283	2.2253
3	1.7538	0.2286	-0.0952	2.1742	-0.506	1.9402	-0.1435	0.1676	0.0779	0.0054	0.0586	0.1532	0.0644	-0.2345	0.0849	0.1308	-0.0152	-0.018	0.3646	0.0991	0.0577	-4.9858	1.2028	-77.0025
4	1.4975	-0.2446	0.1548	1.92	-0.1439	1.2531	-0.0247	0.1426	0.0883	-0.106	-0.0982	-0.0022	-0.0618	0.112	0.1229	0.2153	-0.0153	-0.0495	0.3749	0.1463	0.0704	35.05	5.8384	-88.7164
5	1.6617	0.1931	-0.2824	1.7239	-0.1187	1.9918	0.0782	-0.0996	-0.0584	-0.0706	-0.085	-0.1146	-0.107	-0.0844	0.0068	0.1123	-0.0007	-0.0285	0.2513	0.1097	0.0606	50.3341	-19.7881	-21.3834
6	1.6746	0.2358	0.0981	1.7935	-0.2616	2.3514	-0.0508	0.0048	-0.0472	-0.0031	-0.062	-0.0578	-0.0599	0.1326	0.1127	0.0908	-0.0067	-0.0359	0.2683	0.135	0.0829	11.5833	-30.0205	-13.0143
7	1.6985	-0.1242	-0.002	1.9282	-0.2564	2.1275	-0.0279	-0.1533	-0.1338	0.0306	-0.0753	-0.0539	0.0951	0.1783	0.1032	0.0811	0.0192	-0.0063	0.3458	0.2365	0.1672	-7.7989	38.7058	-6.03
8	1.644	-0.0462	-0.0867	1.9751	-0.4853	2.0656	-0.1364	0.0816	0.0928	0.0209	0.1228	0.1845	-0.1138	-0.2504	0.0137	0.1391	0.0469	-0.0384	0.3358	0.1415	0.1017	34.4596	-0.5446	-58.4279

Refinement TLS group

Selection: ALL

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