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.
モノクロメーター: Single crystal Si(111) bent (horizontal focusing) プロトコル: MAD / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
ID
波長 (Å)
相対比
1
0.91837
1
2
0.97928
1
3
0.97886
1
反射
解像度: 2.4→28.296 Å / Num. obs: 17363 / % possible obs: 97 % / Observed criterion σ(I): -3 / 冗長度: 2.946 % / Biso Wilson estimate: 41.996 Å2 / Rmerge(I) obs: 0.095 / Net I/σ(I): 8.62
反射 シェル
解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
2.4-2.49
0.596
1.6
5018
3331
1
94.3
2.49-2.58
0.466
2.1
4664
2974
1
98.5
2.58-2.7
0.401
2.4
5151
3360
1
97.7
2.7-2.84
0.292
3.3
5207
3286
1
97.9
2.84-3.02
0.201
4.4
5089
3306
1
98.2
3.02-3.25
0.133
6.9
5024
3212
1
97.7
3.25-3.58
0.089
9.7
5219
3321
1
97.4
3.58-4.09
0.053
15.2
5135
3207
1
96.9
4.09-5.14
0.039
19.3
5257
3255
1
96.7
5.14-28.296
0.036
21.2
5381
3259
1
95.2
-
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
REFMAC
5.4.0067
精密化
PHENIX
精密化
SHELX
位相決定
MolProbity
3beta29
モデル構築
XSCALE
データスケーリング
PDB_EXTRACT
3
データ抽出
MAR345
CCD
データ収集
XDS
データ削減
SHARP
位相決定
SHELXD
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.4→28.296 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.925 / SU B: 10.564 / SU ML: 0.123 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.196 / ESU R Free: 0.179 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 RECORD CONTAINS 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 RECORD CONTAINS 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 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 4. SULFATE IONS AND GLYCEROL MOLECULES FROM CRYSTALLIZATION ARE MODELED IN THIS STRUCTURE. PLP MOLECULE FORMED A COVALENT BOND WITH LYS 102 WITH CLEAR ELECTRON DENSITY SUPPORT.
Rfactor
反射数
%反射
Selection details
Rfree
0.225
879
5.1 %
RANDOM
Rwork
0.186
-
-
-
obs
0.188
17351
98.72 %
-
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