PDB-3gyo: Se-Met Rtt106p

ID or keywords:

Entry

Database: PDB / ID: 3gyo

Title

Se-Met Rtt106p

Components

Histone chaperone RTT106

Keywords

CHAPERONE / histone chaperone /

Chromosomal protein /

Nucleus /

Phosphoprotein /

Transcription /

Transcription regulation / Transposition

Function / homology

Function and homology information

transposition / DNA replication-dependent chromatin assembly /

nucleosome binding / heterochromatin formation / transcription elongation by RNA polymerase II /

chromosome / chromatin organization /

histone binding /

double-stranded DNA binding / negative regulation of transcription by RNA polymerase II ...
Similarity search - Function

Biological species

Saccharomyces cerevisiae (brewer's yeast)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 3.1 Å

Authors

Liu, Y. / Huang, H. / Shi, Y. / Teng, M.

Citation

Journal: J.Biol.Chem. / Year: 2010
Title: Structural analysis of Rtt106p reveals a DNA-binding role required for heterochromatin silencing
Authors: Liu, Y. / Huang, H. / Zhou, B.O. / Wang, S.S. / Hu, Y. / Li, X. / Liu, J. / Zang, J. / Niu, L. / Wu, J. / Zhou, J.Q. / Teng, M. / Shi, Y.

History

Deposition	Apr 4, 2009	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Dec 8, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Nov 1, 2017	Group: Refinement description / Category: software Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.3	Nov 10, 2021	Group: Database references / Derived calculations / Category: database_2 / struct_conn / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3gyo.cif.gz	60.1 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gy/3gyo ftp://data.pdbj.org/pub/pdb/validation_reports/gy/3gyo	HTTPS FTP

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Related structure data

Related structure data	3gypC C: citing same article (ref.)
Similar structure data	6wgs-d 3to1-2 3a77-4 6rpl-d 3dzq-d 4bws-1 4lp2-d 6cq1-d 6blw-d 1ooh-d Search similar-shape structures by Omokage search (details) 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	#32 - Aug 2002 Chaperones similarity (1)

Deposited unit

A: Histone chaperone RTT106

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	262.498, 262.498, 262.498
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	209
Space group name H-M	F432

Components on special symmetry positions

ID	Model	Components
1	1	A-285- HOH
2	1	A-287- HOH

#1: Protein	Histone chaperone RTT106 / Regulator of Ty1 transposition protein 106 Mass: 30135.428 Da / Num. of mol.: 1 / Fragment: residues in UNP 65-320 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast) Gene: RTT106 / Production host: Escherichia coli (E. coli) / References: UniProt: P40161
#2: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 28 / 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: 6.293804 Å³/Da / Density % sol: 80.45697 % / Mosaicity: 0.356 °
Crystal grow	Temperature: 285 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 1.5M DL-malic, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

NSLS

/ Beamline: X12C / Wavelength: 0.9792, 0.9790, 0.9600

Radiation

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

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.9792	1
2	0.979	1
3	0.96	1

Reflection

Redundancy: 20.9 % / Av σ(I) over netI: 28.68 / Number: 305504 / R_merge(I) obs: 0.092 / Χ²: 1.15 / D res high: 3.1 Å / D res low: 50 Å / Num. obs: 14642 / % possible obs: 100

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	% possible obs (%)	ID	R_merge(I) obs	Chi squared	Redundancy
6.67	50	99.6	1	0.047	1.786	18.7
5.3	6.67	100	1	0.074	1.376	20.6
4.63	5.3	100	1	0.063	1.348	21.1
4.21	4.63	100	1	0.067	1.161	21.3
3.91	4.21	100	1	0.089	1.064	21.5
3.68	3.91	100	1	0.108	1.047	21.4
3.49	3.68	100	1	0.143	0.926	21.3
3.34	3.49	100	1	0.205	0.928	21.1
3.21	3.34	100	1	0.262	0.918	21
3.1	3.21	100	1	0.339	0.896	21

Reflection

Resolution: 3.1→50 Å / Num. obs: 14605 / % possible obs: 100 % / Redundancy: 18 % / R_merge(I) obs: 0.103 / Χ²: 1.175 / Net I/σ(I): 28.684

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	% possible all
3.1-3.21	18.3	0.389	1401	1.028	100
3.21-3.34	18.3	0.302	1411	1.086	100
3.34-3.49	18.3	0.236	1431	1.048	100
3.49-3.68	18.4	0.161	1419	1.035	100
3.68-3.91	18.4	0.12	1451	1.033	100
3.91-4.21	18.4	0.098	1441	1.095	100
4.21-4.63	18.2	0.073	1458	1.149	100
4.63-5.3	18	0.07	1473	1.236	100
5.3-6.67	17.6	0.083	1495	1.267	100
6.67-50	15.9	0.05	1625	1.789	99.8

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Phasing

Phasing

Method:

MAD

Phasing MAD set site

ID	Cartn x (Å)	Cartn y (Å)	Cartn z (Å)	Atom type symbol	B iso	Occupancy
1	93.927	68.445	66.749	N	23.47	1
2	94.465	68.585	68.104	CA	23.47	1
3	93.529	67.88	69.096	C	23.47	1
4	92.443	67.415	68.722	O	23.47	1
5	93.669	67.863	70.214	N	23.47	1
6	93.304	67.212	71.469	CA	23.47	1
7	92.502	68.321	72.159	C	23.47	1
8	93.081	69.391	72.38	O	23.47	1
9	91.249	70.064	72.054	N	23.47	1
10	90.372	69.267	72.87	CA	23.47	1
11	90.261	69.68	74.323	C	23.47	1
12	89.992	70.846	74.661	O	23.47	1
13	90.254	68.948	75.169	N	23.47	1
14	90.386	68.957	76.64	CA	23.47	1
15	91.321	70.022	77.155	C	23.47	1
16	91.056	70.647	78.187	O	23.47	1
17	92.418	70.2	76.393	N	23.47	1
18	93.431	71.157	76.753	CA	23.47	1
19	92.907	72.562	76.73	C	23.47	1
20	93.129	73.289	77.7	O	23.47	1
21	92.133	72.845	75.66	N	23.47	1
22	91.465	74.121	75.421	CA	23.47	1
23	90.491	74.443	76.576	C	23.47	1
24	90.565	75.497	77.196	O	23.47	1
25	89.677	73.457	76.948	N	23.47	1
26	88.678	73.568	77.988	CA	23.47	1
27	89.277	73.763	79.347	C	23.47	1
28	88.79	74.595	80.097	O	23.47	1
29	90.339	73.076	79.716	N	23.47	1
30	90.958	73.335	80.991	CA	23.47	1
31	91.722	74.654	80.956	C	23.47	1
32	91.748	75.375	81.939	O	23.47	1
33	92.408	74.967	79.843	N	23.47	1
34	93.106	76.222	79.672	CA	23.47	1
35	92.145	77.399	79.818	C	23.47	1
36	92.488	78.371	80.49	O	23.47	1
37	90.962	77.059	79.279	N	23.47	1
38	89.767	77.819	79.098	CA	23.47	1
39	88.891	78.039	80.309	C	23.47	1
40	88.079	78.973	80.343	O	23.47	1
41	88.975	77.119	81.258	N	23.47	1
42	88.352	77.257	82.552	CA	23.47	1
43	89.458	77.881	83.444	C	23.47	1
44	90.624	78.066	83.091	O	23.47	1
45	89.083	78.258	84.721	N	23.47	1
46	90.02	78.876	85.668	CA	23.47	1
47	89.414	80.173	86.21	C	23.47	1
48	89.705	80.611	87.315	O	23.47	1
49	88.544	80.803	85.444	N	23.47	1
50	87.892	82.012	85.938	CA	23.47	1
51	87.091	81.605	87.174	C	23.47	1
52	86.943	80.428	87.494	O	23.47	1
53	91.065	60.647	95.214	N	23.47	1
54	89.953	61.269	94.656	CA	23.47	1
55	90.172	62.609	95.161	C	23.47	1
56	89.251	63.41	95.066	O	23.47	1
57	91.409	62.757	95.734	N	23.47	1
58	92.266	64.002	96.008	CA	23.47	1
59	92.565	64.987	94.846	C	23.47	1
60	93.519	64.872	94.201	O	23.47	1
61	91.699	65.969	94.63	N	23.47	1
62	91.598	66.842	93.456	CA	23.47	1
63	90.844	68.222	93.79	C	23.47	1
64	89.862	68.243	94.666	O	23.47	1
65	91.322	69.307	93.081	N	23.47	1
66	91.319	70.721	93.496	CA	23.47	1
67	90.843	71.984	92.646	C	23.47	1
68	91.406	72.4	91.587	O	23.47	1
69	89.817	72.605	93.21	N	23.47	1
70	89.722	74.012	93.322	CA	23.47	1
71	88.608	73.928	94.283	C	23.47	1
72	88.802	73.314	95.38	O	23.47	1
73	87.512	74.633	93.868	N	23.47	1
74	86.127	74.09	93.4	CA	23.47	1
75	85.896	72.901	92.332	C	23.47	1
76	84.971	72.142	92.484	O	23.47	1
77	86.705	72.631	91.316	N	23.47	1
78	86.357	71.517	90.466	CA	23.47	1
79	87.44	70.491	90.14	C	23.47	1
80	88.008	70.487	89.084	O	23.47	1
81	87.757	69.567	91.004	N	23.47	1
82	89.033	68.874	90.905	CA	23.47	1
83	88.881	67.459	90.406	C	23.47	1
84	87.765	66.891	90.472	O	23.47	1
85	90.023	66.895	89.965	N	23.47	1
86	90.083	65.795	89.036	CA	23.47	1
87	90.95	64.687	89.518	C	23.47	1
88	92.083	64.571	89.09	O	23.47	1
89	90.387	63.859	90.375	N	23.47	1
90	91.117	62.945	91.201	CA	23.47	1
91	91.647	61.622	90.667	C	23.47	1
92	90.927	60.755	90.173	O	23.47	1
93	92.999	61.396	90.81	N	23.47	1
94	93.615	60.168	90.342	CA	23.47	1
95	94.571	59.536	91.337	C	23.47	1
96	94.528	59.837	92.532	O	23.47	1
97	95.481	58.592	90.927	N	23.47	1
98	96.344	57.883	91.87	CA	23.47	1
99	97.782	57.713	91.41	C	23.47	1
100	98.102	57.837	90.222	O	23.47	1
101	98.719	57.466	92.355	N	23.47	1
102	100.12	57.316	92.025	CA	23.47	1
103	100.926	57.766	93.279	C	23.47	1
104	100.349	58.074	94.318	O	23.47	1
105	102.226	57.804	93.121	N	23.47	1
106	103.07	58.223	94.216	CA	23.47	1
107	102.651	59.591	94.649	C	23.47	1
108	102.187	60.415	93.862	O	23.47	1
109	102.231	60.375	95.463	N	23.47	1
110	101.706	61.705	95.548	CA	23.47	1
111	102.83	62.716	95.36	C	23.47	1
112	104.009	62.47	95.593	O	23.47	1
113	102.409	63.885	94.878	N	23.47	1
114	103.305	65.017	94.684	CA	23.47	1
115	102.531	66.33	94.813	C	23.47	1
116	101.323	66.337	94.658	O	23.47	1
117	103.513	68.841	89.81	N	23.47	1
118	102.537	69.01	90.909	CA	23.47	1
119	102.478	70.358	91.535	C	23.47	1
120	102.641	70.406	92.75	O	23.47	1
121	102.026	71.525	90.401	N	23.47	1
122	102.033	72.8	91.122	CA	23.47	1
123	101.817	73.792	90.06	C	23.47	1
124	101.376	73.416	88.948	O	23.47	1
125	102.139	75.033	90.382	N	23.47	1
126	101.994	76.203	89.48	CA	23.47	1
127	101.074	76.252	88.259	C	23.47	1
128	100.109	76.893	88.315	O	23.47	1
129	101.543	75.714	87.131	N	23.47	1
130	100.834	75.213	85.895	CA	23.47	1
131	100.614	76.11	84.74	C	23.47	1
132	100.221	77.156	84.88	O	23.47	1
133	100.892	75.753	83.572	N	23.47	1
134	101.824	74.848	83.18	CA	23.47	1
135	101.296	73.7	82.36	C	23.47	1
136	100.785	72.855	82.976	O	23.47	1
137	101.442	73.63	81.02	N	23.47	1
138	101.039	72.41	80.213	CA	23.47	1
139	102.147	71.746	79.28	C	23.47	1
140	102.357	72.153	78.15	O	23.47	1
141	102.813	70.709	79.792	N	23.47	1
142	104.097	70.21	79.367	CA	23.47	1
143	103.926	69.006	78.433	C	23.47	1
144	102.793	68.746	77.976	O	23.47	1
145	105.057	68.296	78.139	N	23.47	1
146	105.236	67.414	76.988	CA	23.47	1
147	105.817	66.122	77.449	C	23.47	1
148	106.194	66.011	78.55	O	23.47	1
149	105.888	65.136	76.578	N	23.47	1
150	106.743	63.967	76.792	CA	23.47	1
151	107.851	63.451	75.813	C	23.47	1
152	108.087	63.946	74.636	O	23.47	1
153	108.587	62.477	76.428	N	23.47	1
154	109.334	61.383	75.77	CA	23.47	1
155	108.637	60.895	74.484	C	23.47	1
156	109.179	61.041	73.378	O	23.47	1
157	107.437	60.329	74.672	N	23.47	1
158	106.498	59.846	73.634	CA	23.47	1
159	105.121	60.334	74.133	C	23.47	1
160	105.078	60.868	75.261	O	23.47	1
161	104.051	60.069	73.337	N	23.47	1
162	102.827	60.984	73.068	CA	23.47	1
163	101.453	61.039	73.841	C	23.47	1
164	100.549	60.156	73.827	O	23.47	1
165	101.305	62.08	74.605	N	23.47	1
166	100.182	62.176	75.42	CA	23.47	1
167	100.363	62.322	76.896	C	23.47	1
168	101.293	63.074	77.405	O	23.47	1
169	99.413	61.519	77.479	N	23.47	1
170	98.671	61.587	78.773	CA	23.47	1
171	97.172	61.37	78.74	C	23.47	1
172	96.534	60.977	79.645	O	23.47	1
173	96.612	61.6	77.6	N	23.47	1
174	95.212	61.893	77.529	CA	23.47	1
175	94.536	61.516	76.268	C	23.47	1
176	94.87	60.535	75.623	O	23.47	1
177	93.524	62.283	75.953	N	23.47	1
178	92.295	61.661	75.394	CA	23.47	1
179	92.226	60.196	75.839	C	23.47	1
180	91.191	59.608	76.077	O	23.47	1
181	93.385	59.62	75.978	N	23.47	1
182	93.397	58.266	76.144	CA	23.47	1
183	92.951	57.914	74.748	C	23.47	1
184	93.016	58.759	73.845	O	23.47	1
185	131.432	73.079	79.83	N	23.47	1
186	131.579	72.489	78.488	CA	23.47	1
187	130.911	71.133	78.413	C	23.47	1
188	131.55	70.113	78.514	O	23.47	1
189	129.355	71.26	78.366	N	23.47	1
190	128.796	69.924	78.304	CA	23.47	1
191	128.502	69.645	76.836	C	23.47	1
192	127.978	70.51	76.13	O	23.47	1
193	128.881	68.481	76.347	N	23.47	1
194	128.649	68.275	74.944	CA	23.47	1
195	128.781	66.832	74.563	C	23.47	1
196	128.977	65.986	75.417	O	23.47	1
197	128.631	66.569	73.267	N	23.47	1
198	128.736	65.232	72.684	CA	23.47	1
199	129.291	65.26	71.25	C	23.47	1
200	128.997	66.192	70.497	O	23.47	1
201	112.65	68.745	85.19	N	23.47	1
202	112.532	68.012	86.432	CA	23.47	1
203	112.411	66.508	86.212	C	23.47	1
204	112.203	66.113	85.079	O	23.47	1
205	112.643	65.715	87.298	N	23.47	1
206	112.14	64.32	87.515	CA	23.47	1
207	111.797	63.952	88.976	C	23.47	1
208	110.656	64.072	89.371	O	23.47	1
209	112.843	63.453	89.71	N	23.47	1
210	113.018	62.982	91.243	CA	23.47	1
211	113.131	63.771	92.643	C	23.47	1
212	112.459	63.471	93.723	O	23.47	1
213	114.006	64.766	92.625	N	23.47	1
214	113.788	66.006	93.362	CA	23.47	1
215	113.429	66.709	92.097	C	23.47	1
216	113.195	66.07	91.035	O	23.47	1
217	113.354	68.011	92.136	N	23.47	1
218	112.742	68.529	90.944	CA	23.47	1
219	112.367	69.943	90.978	C	23.47	1
220	111.17	70.169	90.94	O	23.47	1
221	113.421	70.82	91.005	N	23.47	1
222	113.408	72.34	90.99	CA	23.47	1
223	113.196	73.144	89.665	C	23.47	1
224	113.524	72.625	88.577	O	23.47	1
225	112.646	74.381	89.775	N	23.47	1
226	112.266	75.192	88.612	CA	23.47	1
227	112.312	76.72	88.823	C	23.47	1
228	111.609	77.241	89.737	O	23.47	1
229	113.08	77.432	87.943	N	23.47	1
230	113.455	78.875	88.122	CA	23.47	1
231	112.946	79.95	87.136	C	23.47	1
232	111.86	79.871	86.625	O	23.47	1
233	113.735	80.995	86.909	N	23.47	1
234	113.43	81.943	85.843	CA	23.47	1
235	114.108	83.328	85.882	C	23.47	1
236	114.152	84.006	84.791	O	23.47	1
237	114.522	83.704	87.03	N	23.47	1
238	115.088	85.025	87.165	CA	23.47	1
239	116.435	85.087	87.814	C	23.47	1
240	116.785	86.125	88.398	O	23.47	1
241	117.203	83.991	87.626	N	23.47	1
242	118.542	83.887	88.234	CA	23.47	1
243	119.718	83.885	87.296	C	23.47	1
244	119.515	83.934	86.082	O	23.47	1
245	120.955	83.818	87.741	N	23.47	1
246	122.103	83.956	86.884	CA	23.47	1
247	121.966	85.112	85.916	C	23.47	1
248	121.795	86.149	86.553	O	23.47	1
249	122.662	85.106	84.84	N	23.47	1
250	122.998	83.944	84.042	CA	23.47	1
251	124.256	83.319	84.684	C	23.47	1
252	125.122	83.993	85.265	O	23.47	1
253	109.07	81.346	83.81	N	23.47	1
254	109.09	82.198	82.635	CA	23.47	1
255	108.896	81.491	81.307	C	23.47	1
256	109.627	81.704	80.312	O	23.47	1
257	106.738	80.659	79	N	23.47	1
258	107.466	79.925	80.055	CA	23.47	1
259	108.515	78.861	79.687	C	23.47	1
260	109.321	79.005	78.792	O	23.47	1
261	108.48	77.771	80.407	N	23.47	1
262	109.504	76.872	80.321	CA	23.47	1
263	110.137	77.134	78.961	C	23.47	1
264	109.437	77.696	78.089	O	23.47	1
265	111.501	76.958	78.923	N	23.47	1
266	112.285	75.861	78.261	CA	23.47	1
267	112.716	74.791	79.285	C	23.47	1
268	112.93	74.996	80.429	O	23.47	1
269	112.851	73.59	78.878	N	23.47	1
270	112.728	72.534	79.849	CA	23.47	1
271	113.626	71.309	79.653	C	23.47	1
272	114.266	71.112	78.622	O	23.47	1
273	113.633	70.481	80.699	N	23.47	1
274	114.808	69.729	81.103	CA	23.47	1
275	114.191	68.5	81.682	C	23.47	1
276	113.977	68.414	82.889	O	23.47	1
277	113.778	67.634	80.749	N	23.47	1
278	113.798	66.218	80.939	CA	23.47	1
279	114.989	66.007	81.84	C	23.47	1
280	116.092	65.919	81.381	O	23.47	1
281	122.053	75.553	71.551	N	23.47	1
282	121.919	74.992	72.884	CA	23.47	1
283	121.446	76.015	73.894	C	23.47	1
284	121.78	75.963	75.093	O	23.47	1
285	119.984	77.228	73.123	N	23.47	1
286	120.017	77.99	74.358	CA	23.47	1
287	120.571	79.383	74.202	C	23.47	1
288	119.963	80.28	74.792	O	23.47	1
289	121.685	79.557	73.643	N	23.47	1
290	122.132	81.019	73.513	CA	23.47	1
291	120.887	81.642	72.871	C	23.47	1
292	120.582	81.341	71.688	O	23.47	1
293	120.072	82.201	73.721	N	23.47	1
294	118.766	82.773	73.37	CA	23.47	1
295	118.414	83.818	74.415	C	23.47	1
296	118.478	83.474	75.621	O	23.47	1
297	82.4	67.833	73.062	N	23.47	1
298	81.896	68.622	74.181	CA	23.47	1
299	82.253	68.02	75.548	C	23.47	1
300	83.328	67.459	75.769	O	23.47	1
301	81.493	68.181	76.459	N	23.47	1
302	81.551	67.638	77.804	CA	23.47	1
303	81.029	66.205	77.925	C	23.47	1
304	80.442	65.666	76.996	O	23.47	1
305	80.966	65.593	78.966	N	23.47	1
306	80.899	64.21	79.335	CA	23.47	1
307	81.418	63.353	78.207	C	23.47	1
308	80.681	62.594	77.571	O	23.47	1
309	82.867	63.596	78.071	N	23.47	1
310	83.539	62.866	76.989	CA	23.47	1
311	84.659	62.016	77.587	C	23.47	1
312	85.017	62.171	78.761	O	23.47	1
313	85.324	61.262	76.763	N	23.47	1
314	86.292	60.241	77.149	CA	23.47	1
315	87.596	60.692	76.484	C	23.47	1
316	87.625	60.962	75.276	O	23.47	1
317	99.269	80.729	75.109	N	23.47	1
318	100.677	80.177	75.195	CA	23.47	1
319	101.81	80.914	75.949	C	23.47	1
320	102.108	80.476	77.014	O	23.47	1
321	102.451	81.995	75.45	N	23.47	1
322	103.121	82.922	76.387	CA	23.47	1
323	102.532	82.831	77.851	C	23.47	1
324	103.155	82.148	78.677	O	23.47	1
325	101.32	83.422	78.156	N	23.47	1
326	100.663	83.548	79.508	CA	23.47	1
327	99.641	82.531	80.082	C	23.47	1
328	99.472	82.32	81.32	O	23.47	1
329	98.946	81.881	79.189	N	23.47	1
330	97.701	81.338	79.569	CA	23.47	1
331	96.742	82.47	79.428	C	23.47	1
332	95.591	82.262	79.416	O	23.47	1
333	97.313	83.665	79.161	N	23.47	1
334	96.971	85.049	79.64	CA	23.47	1
335	96.186	85.258	78.499	C	23.47	1
336	95.825	84.299	77.907	O	23.47	1
337	95.978	86.494	78.148	N	23.47	1
338	94.648	86.933	77.602	CA	23.47	1
339	94.782	88.146	76.771	C	23.47	1
340	95.884	88.527	76.605	O	23.47	1
341	99.6	60.15	88.615	N	23.47	1
342	99.097	59.557	87.399	CA	23.47	1
343	98.875	60.698	86.398	C	23.47	1
344	98.091	61.585	86.711	O	23.47	1
345	98.498	61.955	83.384	N	23.47	1
346	99.503	61.866	84.384	CA	23.47	1
347	99.832	63.141	85.126	C	23.47	1
348	100.843	63.202	85.852	O	23.47	1
349	100.116	63.457	85.245	N	23.47	1
350	99.648	64.675	85.916	CA	23.47	1
351	100.624	65.773	85.498	C	23.47	1
352	101.79	65.786	85.916	O	23.47	1
353	100.148	66.663	84.631	N	23.47	1
354	100.942	67.766	84.102	CA	23.47	1
355	100.409	69.115	84.582	C	23.47	1
356	99.2	69.36	84.585	O	23.47	1
357	101.323	69.969	85.016	N	23.47	1
358	100.977	71.304	85.463	CA	23.47	1
359	101.706	72.273	84.541	C	23.47	1
360	102.881	72.07	84.227	O	23.47	1

-
Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
SOLVE		phasing
REFMAC	5.2.0019	refinement
PDB_EXTRACT	3.006	data extraction
HKL-2000		data reduction

Refinement

Method to determine structure:

MAD / Resolution: 3.1→20 Å / Cor.coef. F_o:F_c: 0.919 / Cor.coef. F_o:F_c free: 0.89 / WR_factor R_free: 0.257 / WR_factor R_work: 0.209 / Occupancy max: 1 / Occupancy min: 0.3 / FOM work R set: 0.827 / SU B: 11.123 / SU ML: 0.196 / SU R Cruickshank DPI: 0.357 / SU R_free: 0.294 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.353 / ESU R Free: 0.296 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.26	721	5 %	RANDOM
R_work	0.215	13713	-	-
obs	0.217	14434	99.5 %	-

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 max: 81.41 Å² / B_iso mean: 44.126 Å² / B_iso min: 11.43 Å²

Refinement step

Cycle: LAST / Resolution: 3.1→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	1750	0	0	28	1778

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.022	1788
X-RAY DIFFRACTION	r_angle_refined_deg	1.742	1.972	2424
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.669	5	222
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.711	24.805	77
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.97	15	293
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.285	15	6
X-RAY DIFFRACTION	r_chiral_restr	0.111	0.2	288
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	1329
X-RAY DIFFRACTION	r_nbd_refined	0.252	0.2	736
X-RAY DIFFRACTION	r_nbtor_refined	0.32	0.2	1246
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.134	0.2	59
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.174	0.2	31
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.264	0.2	4
X-RAY DIFFRACTION	r_mcbond_it	1.103	1.5	1136
X-RAY DIFFRACTION	r_mcangle_it	1.612	2	1819
X-RAY DIFFRACTION	r_scbond_it	2.196	3	704
X-RAY DIFFRACTION	r_scangle_it	3.323	4.5	605

LS refinement shell

Resolution: 3.102→3.181 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.358	53	-
R_work	0.309	949	-
all	-	1002	-
obs	-	-	99.01 %

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