CRYSTAL PACKING ANALYSIS AND ANALYTICAL SIZE-EXCLUSION CHROMATOGRAPHY SUPPORT THE ASSIGNMENT OF A MONOMER AS THE SIGNIFICANT OLIGOMERIC FORM IN SOLUTION.
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 monochromator (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
0.97925
1
3
0.97894
1
反射
解像度: 2.55→29.607 Å / Num. obs: 14638 / % possible obs: 97.9 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 53.814 Å2 / Rmerge(I) obs: 0.078 / Net I/σ(I): 9
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
2.55-2.64
0.654
1.3
5184
2693
1
95.7
2.64-2.75
0.457
1.9
5705
2946
1
99
2.75-2.87
0.333
2.6
5333
2740
1
98.6
2.87-3.02
0.241
3.5
5515
2838
1
99
3.02-3.21
0.168
5.1
5480
2819
1
98.5
3.21-3.46
0.101
7.9
5529
2834
1
98.1
3.46-3.8
0.07
11.3
5315
2727
1
97.8
3.8-4.35
0.05
15
5511
2817
1
97.4
4.35-5.46
0.036
19.1
5454
2783
1
97.7
5.46-29.607
0.028
22
5634
2875
1
97.7
-
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
5.5.0102
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
3.006
データ抽出
XDS
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: 多波長異常分散 / 解像度: 2.55→29.607 Å / Cor.coef. Fo:Fc: 0.937 / Cor.coef. Fo:Fc free: 0.904 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 30.986 / SU ML: 0.301 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.358 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 SELENOMETHIONIN INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE ...詳細: 1.HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.2.A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONIN 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. 3 .ACETATE (ACT) FROM THE CRYSTALLIZATION WAS MODELED INTO THE STRUCTURE 4.ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 4. ASN 90 ON BOTH THE A AND B CHAINS ARE FLAGGED AS MOLPROBITY RAMACHANDRAN OUTLIERS, AND IT IS LIKELY THAT THIS IS RELATED TO DISORDERED ELECTRON DENSITIES AT THIS RESIDUE.
Rfactor
反射数
%反射
Selection details
Rfree
0.261
1470
10.1 %
RANDOM
Rwork
0.212
-
-
-
obs
0.217
14626
99.44 %
-
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