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
ID
波長 (Å)
相対比
1
0.916
1
2
0.909
1
3
1.54
1
反射
解像度: 2.1→39 Å / Num. obs: 40386 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / 冗長度: 5.6 % / Biso Wilson estimate: 30.5 Å2 / Rmerge(I) obs: 0.065 / Net I/σ(I): 25.6
反射 シェル
解像度: 2.1→2.15 Å / 冗長度: 5.6 % / Rmerge(I) obs: 0.362 / Mean I/σ(I) obs: 4.1 / % possible all: 99.8
反射
*PLUS
最高解像度: 2.1 Å / 最低解像度: 40 Å / 冗長度: 5.6 % / Num. measured all: 224980
反射 シェル
*PLUS
% possible obs: 99.8 % / 冗長度: 3.5 %
-
解析
ソフトウェア
名称
分類
DENZO
データ削減
SCALEPACK
データスケーリング
AMoRE
位相決定
CNS
精密化
精密化
構造決定の手法: 分子置換 / 解像度: 2.1→39 Å / Rfactor Rfree error: 0.004 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 詳細: REFINED ALSO WITH REFMAC BY MURSHUDOV, VAGIN, DODSON. NO ELECTRON DENSITY VISIBLE FOR: RESIDUES 339, CHAIN A RESIDUES 2-8, CHAIN B RESIDUES 52-58, CHAIN B RESIDUES 301-329, CHAIN C RESIDUE 2, ...詳細: REFINED ALSO WITH REFMAC BY MURSHUDOV, VAGIN, DODSON. NO ELECTRON DENSITY VISIBLE FOR: RESIDUES 339, CHAIN A RESIDUES 2-8, CHAIN B RESIDUES 52-58, CHAIN B RESIDUES 301-329, CHAIN C RESIDUE 2, CHAIN D RESIDUES 100-109, CHAIN D SIDE CHAINS FOR RESIDUES K12 OF CHAIN B. SIDE CHAINS FOR RESIDUES D330, R363 OF CHAIN C. SIDE CHAINS FOR RESIDUES Q50, R51, R53, T85, Q86 OF CHAIN D.
Rfactor
反射数
%反射
Selection details
Rfree
0.247
3268
8.1 %
RANDOM
Rwork
0.229
-
-
-
obs
0.229
40386
99.6 %
-
原子変位パラメータ
Biso mean: 58.4 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.37 Å2
0 Å2
0 Å2
2-
-
-10.15 Å2
0 Å2
3-
-
-
12.52 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.33 Å
0.28 Å
Luzzati d res low
-
5 Å
Luzzati sigma a
0.3 Å
0.26 Å
精密化ステップ
サイクル: LAST / 解像度: 2.1→39 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2936
691
0
231
3858
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
c_bond_d
0.007
X-RAY DIFFRACTION
c_bond_d_na
X-RAY DIFFRACTION
c_bond_d_prot
X-RAY DIFFRACTION
c_angle_d
X-RAY DIFFRACTION
c_angle_d_na
X-RAY DIFFRACTION
c_angle_d_prot
X-RAY DIFFRACTION
c_angle_deg
1.5
X-RAY DIFFRACTION
c_angle_deg_na
X-RAY DIFFRACTION
c_angle_deg_prot
X-RAY DIFFRACTION
c_dihedral_angle_d
25.1
X-RAY DIFFRACTION
c_dihedral_angle_d_na
X-RAY DIFFRACTION
c_dihedral_angle_d_prot
X-RAY DIFFRACTION
c_improper_angle_d
1.25
X-RAY DIFFRACTION
c_improper_angle_d_na
X-RAY DIFFRACTION
c_improper_angle_d_prot
X-RAY DIFFRACTION
c_mcbond_it
2.36
2
X-RAY DIFFRACTION
c_mcangle_it
3.51
3
X-RAY DIFFRACTION
c_scbond_it
6.18
4
X-RAY DIFFRACTION
c_scangle_it
8.48
6
LS精密化 シェル
解像度: 2.1→2.23 Å / Rfactor Rfree error: 0.014 / Total num. of bins used: 6