SEQUENCE THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...SEQUENCE THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
解像度: 2→29.198 Å / Num. obs: 10580 / % possible obs: 94.4 % / Biso Wilson estimate: 40.243 Å2 / Rmerge(I) obs: 0.085 / Net I/σ(I): 9.48
反射 シェル
解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique all
Diffraction-ID
% possible all
2-2.07
0.726
1.9
5750
1548
1
81.4
2.07-2.15
0.58
2.6
6589
1741
1
91.3
2.15-2.25
0.497
2.9
6885
1816
1
91.6
2.25-2.37
0.389
3.8
7068
1852
1
94.1
2.37-2.52
0.31
4.8
7135
1856
1
95.2
2.52-2.71
0.258
5.5
6959
1812
1
95.3
2.71-2.99
0.151
8.5
7422
1922
1
97.1
2.99-3.42
0.088
12.7
7446
1919
1
98.8
3.42-29.198
0.05
20
7242
1910
1
99.5
-
位相決定
位相決定
手法: 多波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
MolProbity
3beta29
モデル構築
REFMAC
5.2.0019
精密化
XSCALE
データスケーリング
PDB_EXTRACT
2
データ抽出
XDS
データ削減
SHELXE
モデル構築
autoSHARP
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2→29.198 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.942 / SU B: 13.134 / SU ML: 0.164 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.183 / ESU R Free: 0.161 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. RESIDUES 107-111 AND 140-144 ARE DISORDERED AND NOT INCLUDED IN THE MODEL. 4. CL, ACT, PO4 MOLECULES FROM THE CRYSTALLIZATION SOLUTION ARE MODELED. 5. THERE ARE UNMODELED DENSITY NEAR RESIDUES A122 AND A133. 6. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY.
Rfactor
反射数
%反射
Selection details
Rfree
0.231
503
4.8 %
RANDOM
Rwork
0.191
-
-
-
all
0.193
-
-
-
obs
0.19276
10536
99.5 %
-
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: BABINET MODEL WITH MASK
原子変位パラメータ
Biso mean: 42.918 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.21 Å2
0 Å2
0 Å2
2-
-
-1.21 Å2
0 Å2
3-
-
-
2.42 Å2
精密化ステップ
サイクル: LAST / 解像度: 2→29.198 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1101
0
10
63
1174
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.021
1145
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
733
X-RAY DIFFRACTION
r_angle_refined_deg
1.546
1.928
1553
X-RAY DIFFRACTION
r_angle_other_deg
0.881
3
1781
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.344
5
140
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.759
23.455
55
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.115
15
179
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
23.648
15
5
X-RAY DIFFRACTION
r_chiral_restr
0.084
0.2
170
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1281
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
248
X-RAY DIFFRACTION
r_nbd_refined
0.198
0.2
204
X-RAY DIFFRACTION
r_nbd_other
0.206
0.2
715
X-RAY DIFFRACTION
r_nbtor_refined
0.193
0.2
549
X-RAY DIFFRACTION
r_nbtor_other
0.089
0.2
600
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.14
0.2
47
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.228
0.2
11
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.381
0.2
24
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.184
0.2
7
X-RAY DIFFRACTION
r_mcbond_it
2.361
3
755
X-RAY DIFFRACTION
r_mcbond_other
0.509
3
285
X-RAY DIFFRACTION
r_mcangle_it
3.449
5
1118
X-RAY DIFFRACTION
r_scbond_it
5.491
8
492
X-RAY DIFFRACTION
r_scangle_it
6.702
11
433
LS精密化 シェル
解像度: 2→2.05 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.288
37
-
Rwork
0.286
685
-
obs
-
722
95.5 %
精密化 TLS
手法: refined / Origin x: 19.2351 Å / Origin y: 35.9856 Å / Origin z: 25.6993 Å
11
12
13
21
22
23
31
32
33
T
-0.1453 Å2
-0.0025 Å2
-0.002 Å2
-
-0.0929 Å2
0.065 Å2
-
-
-0.1219 Å2
L
2.793 °2
-0.2817 °2
0.37 °2
-
3.9676 °2
0.0505 °2
-
-
1.942 °2
S
-0.1713 Å °
-0.1685 Å °
0.002 Å °
-0.0192 Å °
0.1445 Å °
0.6643 Å °
-0.0759 Å °
-0.423 Å °
0.0268 Å °
精密化 TLSグループ
Refine-ID: X-RAY DIFFRACTION / Refine TLS-ID: 1 / Selection: ALL / Auth asym-ID: A / Label asym-ID: A