タイプ: MARMOSAIC 300 mm CCD / 検出器: CCD / 日付: 2007年8月20日 / 詳細: Adjustable focusing mirrors in K-B geometry
放射
モノクロメーター: Si(111) Double Crystal Monochrometer プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.97942 Å / 相対比: 1
反射
解像度: 2.5→37.774 Å / Num. obs: 33303 / % possible obs: 98.7 % / Observed criterion σ(I): -3 / 冗長度: 5.7 % / Biso Wilson estimate: 69.316 Å2 / Rmerge(I) obs: 0.08 / Rsym value: 0.08 / Net I/σ(I): 15.3
反射 シェル
Diffraction-ID: 1
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Rsym value
% possible all
2.5-2.64
5.7
1.037
1.7
27505
4807
1.037
99.7
2.64-2.8
5.8
0.624
3
26678
4607
0.624
99.8
2.8-2.99
5.8
0.364
5.1
25206
4342
0.364
99.9
2.99-3.23
5.8
0.196
8.8
23511
4044
0.196
99.6
3.23-3.54
5.8
0.107
15.5
21394
3690
0.107
99.8
3.54-3.95
5.7
0.066
23.9
19204
3350
0.066
99.8
3.95-4.56
5.6
0.052
31.9
16629
2969
0.052
99.6
4.56-5.59
5.6
0.05
34.4
13976
2502
0.05
99.6
5.59-7.91
5.6
0.054
35.6
10789
1938
0.054
99.5
7.91-37.774
5.5
0.047
40.8
5794
1054
0.047
98.1
-
位相決定
位相決定
手法: 単波長異常分散
-
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: 単波長異常分散 / 解像度: 2.5→37.769 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.947 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 20.296 / SU ML: 0.201 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.45 / ESU R Free: 0.245 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 RESIDUAL B FACTORS ONLY. 4. A LYSINE (LYS) WAS TENTATIVELY MODELED INTO THE ACTIVE SITE OF EACH MONOMER BASED ON DENSITY, PUTATIVE FUNCTION AND LIGAND-PROTEIN INTERACTIONS. CHLORIDE (CL) MODELED ARE PRESENT IN CRYSTALLIZATION CONDITIONS. 5. RAMACHANDRAN OUTLIERS (B1, B170 AND C170) ARE LOCATED IN REGIONS WHERE THE DENSITIES ARE POOR. THE DENSITIES FOR REGIONS 145-150 ARE ALSO POOR.
Rfactor
反射数
%反射
Selection details
Rfree
0.219
1689
5.1 %
RANDOM
Rwork
0.192
-
-
-
obs
0.193
33302
99.72 %
-
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