1. THIS CONSTRUCT (RESIDUES 23-474) WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG ...1. THIS CONSTRUCT (RESIDUES 23-474) WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE. 2. THE ELECTRON DENSITY FOR RESIDUE 154 LOOKS MORE LIKE A LEUCINE THAN PHENYLALANINE. HOWEVER, DNA SEQUENCING OF THE CLONED CONSTRUCT CONFIRMS THE ASSIGNMENT OF PHENYLALANINE AT POSITION 154.
解像度: 1.91→45.537 Å / Num. obs: 51287 / % possible obs: 97.6 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 31.067 Å2 / Rmerge(I) obs: 0.087 / Net I/σ(I): 12.68
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
1.91-1.98
0.012
2.1
41269
5194
1
97.2
1.98-2.06
0.012
3
40251
5132
1
97.8
2.06-2.15
0.012
4.1
36792
4883
1
97.5
2.15-2.26
0.012
5.3
37409
4907
1
96.3
2.26-2.41
0.012
6.8
43787
5477
1
98.5
2.41-2.59
0.012
9.4
39420
4976
1
98.3
2.59-2.85
0.012
13.4
37813
5076
1
96.4
2.85-3.26
0.012
20.6
41304
5196
1
98.9
3.26-4.1
0.012
28.1
37942
5161
1
97.7
4.1-45.537
0.012
32.8
39118
5350
1
97.8
-
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
PDB_EXTRACT
3.1
データ抽出
SHELX
位相決定
SHARP
位相決定
XSCALE
March15, 2012
データスケーリング
REFMAC
5.6.0117
精密化
XDS
データ削減
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: 1.91→45.537 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.966 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 5.641 / SU ML: 0.08 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.101 / ESU R Free: 0.101 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.ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4.WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5.GLYCEROL (GOL) USED AS CRYOPROTECTANT HAS BEEN MODELED IN THE SOLVENT STRUCTURE.
Rfactor
反射数
%反射
Selection details
Rfree
0.1854
2613
5.1 %
RANDOM
Rwork
0.1535
-
-
-
obs
0.1551
51279
97.61 %
-
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