STATIC LIGHT SCATTERING WITH ANALYTICAL SIZE EXCLUSION CHROMATOGRAPHY SUPPORTS THE ASSIGNMENT OF A DIMER AS A SIGNIFICANT OLIGOMERIZATION STATE IN SOLUTION.
THIS CONSTRUCT (1-187) WAS EXPRESSED WITH THE PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...THIS CONSTRUCT (1-187) WAS EXPRESSED WITH THE PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
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実験情報
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実験
実験
手法: X線回折 / 使用した結晶の数: 1
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試料調製
結晶
マシュー密度: 2.6 Å3/Da / 溶媒含有率: 52.71 %
結晶化
温度: 277 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 7.33 詳細: 1.80 M lithium sulfate, 0.1M HEPES pH 7.33, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
解像度: 2.35→29.56 Å / Num. all: 19028 / Num. obs: 19028 / % possible obs: 99.9 % / 冗長度: 7.7 % / Biso Wilson estimate: 63.528 Å2 / Rsym value: 0.081 / Net I/σ(I): 13
反射 シェル
Rmerge(I) obs: 0.013 / Diffraction-ID: 1
解像度 (Å)
冗長度 (%)
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
2.35-2.41
7.7
1.6
10667
1392
1.322
99.9
2.41-2.48
7.7
1.9
10572
1380
1.128
100
2.48-2.55
7.7
2.3
10252
1336
0.898
100
2.55-2.63
7.7
3.1
9852
1284
0.669
100
2.63-2.71
7.7
3.9
9631
1253
0.525
100
2.71-2.81
7.7
5
9261
1205
0.383
100
2.81-2.91
7.7
6.9
8894
1160
0.271
100
2.91-3.03
7.7
8.3
8581
1115
0.214
100
3.03-3.17
7.7
11
8515
1107
0.155
100
3.17-3.32
7.7
13.7
7874
1023
0.117
100
3.32-3.5
7.7
17.4
7570
983
0.085
100
3.5-3.72
7.7
21.5
7256
943
0.07
100
3.72-3.97
7.7
25.5
6835
887
0.06
100
3.97-4.29
7.7
27.8
6094
793
0.057
100
4.29-4.7
7.7
31.2
5894
766
0.054
100
4.7-5.25
7.7
30.5
5180
672
0.051
100
5.25-6.07
7.7
29.3
4580
598
0.062
100
6.07-7.43
7.6
30
3917
516
0.069
100
7.43-10.51
7.5
35.4
3021
401
0.049
99.7
10.51-29.56
7.2
36.3
1539
214
0.044
95.2
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位相決定
位相決定
手法: 多波長異常分散
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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
SCALA
データスケーリング
REFMAC
5.5.0110
精密化
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: 多波長異常分散 / 解像度: 2.35→29.56 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.943 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 18.467 / SU ML: 0.211 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.396 / ESU R Free: 0.247 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 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. ATOM RECORD CONTAINS 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. THE MODELING OF MSE B65 IN DUAL CONFORMATION IS SUPPORTED BY THE ANOMALOUS DIFFERENCE FOURIER MAP. 6. RESIDUES 166-168 OF CHAIN A WERE NOT MODELED DUE TO POOR ELECTRON DENSITY IN THIS REGION. 7. ETHYLENE GLYCOL (EDO) AND SULFATE (SO4) FROM THE CRYSTALLIZATION/CRYOPROTECTANT SOLUTIONS HAVE BEEN MODELED INTO THE SOLVENT STRUCTURE. 8. TLS GROUPS WERE ASSIGNED WITH THE AID OF THE TLSMD SERVER.
Rfactor
反射数
%反射
Selection details
Rfree
0.2484
979
5.2 %
RANDOM
Rwork
0.2227
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obs
0.224
18989
99.94 %
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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: MASK