CRYSTAL PACKING AND ANALYTICAL SIZE EXCLUSION CHROMATOGRAPHY WITH STATIC LIGHT SCATTERINGANALYSIS SUPPORTS THE ASSIGNMENT OF A DIMER AS THE SIGNIFICANT OLIGOMERIZATION STATE.
SEQUENCE THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...SEQUENCE THIS 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: 1.91→29.311 Å / Num. obs: 74211 / % possible obs: 98.8 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 22.33 Å2 / Rmerge(I) obs: 0.059 / Net I/σ(I): 11.55
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
0.418
2.2
30660
14586
1
98.8
1.98-2.06
0.314
3
30225
14251
1
99.1
2.06-2.15
0.238
4
29134
13670
1
99.1
2.15-2.26
0.177
5.3
29831
13938
1
99.3
2.26-2.41
0.135
6.7
32372
15085
1
99.1
2.41-2.59
0.101
8.7
29798
13830
1
99.2
2.59-2.85
0.073
11.6
30694
14225
1
99.1
2.85-3.26
0.047
16.8
30812
14243
1
98.9
3.26-4.1
0.029
25.4
30692
14140
1
98.4
4.1-29.311
0.024
32
30901
14168
1
97.2
-
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
5.5.0053
精密化
PHENIX
精密化
SOLVE
位相決定
MolProbity
3beta29
モデル構築
XSCALE
データスケーリング
PDB_EXTRACT
3.006
データ抽出
XDS
データ削減
精密化
構造決定の手法: 多波長異常分散 / 解像度: 1.91→29.311 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.953 / Occupancy max: 1 / Occupancy min: 0.4 / SU B: 5.478 / SU ML: 0.073 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.121 / ESU R Free: 0.112 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. 2-(N-MORPHOLINO)-ETHANESULFONIC ACID (MES), CALCIUM (CA) ION, ACETATE (ACT) ION, AND GLYCEROL (GOL) MOLECULES FROM THE CRYSTALLIZATION/CRYO SOLUTIONS ARE MODELED. 5. RESIDUE LYS 244 IS COVALENTLY BONDED TO PYRIDOXAL-5'-PHOSPHATE (PLP) THROUGH A SCHIFF BASE AND HAS BEEN MODELD AS LLP.
Rfactor
反射数
%反射
Selection details
Rfree
0.183
3737
5 %
RANDOM
Rwork
0.152
-
-
-
obs
0.154
74182
99.75 %
-
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: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK