THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...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.
タイプ: ADSC QUANTUM 315r / 検出器: CCD / 日付: 2008年2月10日 詳細: 1m long Rh coated bent cylindrical mirror for horizontal and vertical focusing
放射
モノクロメーター: Double crystal / プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.978835 Å / 相対比: 1
反射
解像度: 1.7→26.803 Å / Num. obs: 30482 / % possible obs: 100 % / 冗長度: 10.4 % / Biso Wilson estimate: 19.728 Å2 / Rmerge(I) obs: 0.097 / Rsym value: 0.097 / Net I/σ(I): 5.3
反射 シェル
Diffraction-ID: 1
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
1.7-1.74
7.6
0.812
0.9
16225
2149
0.812
100
1.74-1.79
10.8
0.668
1.1
23201
2156
0.668
100
1.79-1.84
10.8
0.526
1.4
22793
2108
0.526
100
1.84-1.9
10.8
0.401
1.8
22578
2095
0.401
100
1.9-1.96
10.8
0.289
2.5
21328
1980
0.289
100
1.96-2.03
10.8
0.215
3.5
20836
1936
0.215
100
2.03-2.11
10.8
0.178
4
20136
1869
0.178
100
2.11-2.19
10.7
0.149
4.8
19177
1787
0.149
100
2.19-2.29
10.7
0.137
4.8
18565
1739
0.137
100
2.29-2.4
10.7
0.118
5.9
17803
1667
0.118
100
2.4-2.53
10.6
0.108
6.3
16608
1566
0.108
100
2.53-2.69
10.5
0.094
7.2
15758
1494
0.094
100
2.69-2.87
10.5
0.085
7.8
14826
1406
0.085
100
2.87-3.1
10.3
0.076
8.7
13622
1319
0.076
100
3.1-3.4
10.1
0.066
9.8
12386
1232
0.066
100
3.4-3.8
9.2
0.061
10.2
10114
1096
0.061
99.9
3.8-4.39
10.5
0.066
9.4
10296
981
0.066
100
4.39-5.38
10.7
0.059
10.3
9037
843
0.059
100
5.38-7.6
10.3
0.066
9.5
6914
671
0.066
100
7.6-26.803
9.5
0.055
10.8
3672
388
0.055
98
-
位相決定
位相決定
手法: 単波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.2.0019
精密化
PHENIX
精密化
SHELX
位相決定
MolProbity
3beta29
モデル構築
SCALA
データスケーリング
PDB_EXTRACT
3
データ抽出
ADSC
Quantum
データ収集
MOSFLM
データ削減
SHELXD
位相決定
autoSHARP
位相決定
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.7→26.803 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.966 / SU B: 2.334 / SU ML: 0.038 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.062 / ESU R Free: 0.063 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. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. 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. 4. RESIDUES A51-A56 WERE DISORDERED AND NOT VISIBLE IN THE ELECTRON DENSITY MAPS. THEY WERE NOT BUILT. 5. PHOSPHATE (PO4) ION FROM CRYSTALLIZATION AND GLYCEROL (GOL) FROM CRYO SOLUTION WERE MODELED. 6. UNEXPLAINED ELECTRON DENSITY NEAR RESIDUE 103 AND 118 WAS NOT MODELED.
Rfactor
反射数
%反射
Selection details
Rfree
0.164
1538
5.1 %
RANDOM
Rwork
0.144
-
-
-
obs
0.145
30438
99.96 %
-
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: MASK
原子変位パラメータ
Biso mean: 17.065 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.5 Å2
0.25 Å2
0 Å2
2-
-
0.5 Å2
0 Å2
3-
-
-
-0.74 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.7→26.803 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1145
0
53
138
1336
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
1311
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
902
X-RAY DIFFRACTION
r_angle_refined_deg
1.59
1.997
1777
X-RAY DIFFRACTION
r_angle_other_deg
0.932
3
2217
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.039
5
169
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.518
24.906
53
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.489
15
221
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
9.965
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.085
0.2
197
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
1458
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
247
X-RAY DIFFRACTION
r_nbd_refined
0.264
0.2
212
X-RAY DIFFRACTION
r_nbd_other
0.206
0.2
914
X-RAY DIFFRACTION
r_nbtor_refined
0.173
0.2
624
X-RAY DIFFRACTION
r_nbtor_other
0.086
0.2
718
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.232
0.2
101
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.193
0.2
26
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.235
0.2
104
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.186
0.2
23
X-RAY DIFFRACTION
r_mcbond_it
2.658
3
875
X-RAY DIFFRACTION
r_mcbond_other
0.518
3
323
X-RAY DIFFRACTION
r_mcangle_it
3.236
5
1321
X-RAY DIFFRACTION
r_scbond_it
5.832
8
533
X-RAY DIFFRACTION
r_scangle_it
8.068
11
456
LS精密化 シェル
解像度: 1.7→1.745 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.269
111
-
Rwork
0.221
2116
-
all
-
2227
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: -0.0888 Å / Origin y: 67.2756 Å / Origin z: 6.8212 Å