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: 0.9184 Å / 相対比: 1
反射
解像度: 2.46→46.354 Å / Num. obs: 146185 / % possible obs: 99.8 % / 冗長度: 5.5 % / CC1/2: 0.999 / Rrim(I) all: 0.074 / Net I/σ(I): 17.3
反射 シェル
解像度: 2.46→2.6 Å / Num. unique obs: 4006 / CC1/2: 0.926 / Rrim(I) all: 0.491 / % possible all: 100
-
解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.8.0267
精密化
XDS
データ削減
XSCALE
データスケーリング
MOLREP
位相決定
精密化
構造決定の手法: 分子置換 開始モデル: in house model 解像度: 2.464→46.354 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.92 / SU B: 8.804 / SU ML: 0.196 / 交差検証法: FREE R-VALUE / ESU R: 0.403 / ESU R Free: 0.259 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.2429
1316
5.001 %
Rwork
0.1988
25000
-
all
0.201
-
-
obs
-
26316
99.392 %
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 BULK SOLVENT
原子変位パラメータ
Biso mean: 56.279 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.337 Å2
-0 Å2
-0 Å2
2-
-
3.653 Å2
0 Å2
3-
-
-
-3.316 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.464→46.354 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
4354
0
70
70
4494
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
4526
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
4295
X-RAY DIFFRACTION
r_angle_refined_deg
1.274
1.662
6117
X-RAY DIFFRACTION
r_angle_other_deg
1.091
1.598
9922
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.699
5
549
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.827
23.929
224
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.607
15
807
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
26.04
15
19
X-RAY DIFFRACTION
r_chiral_restr
0.041
0.2
594
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
5033
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
959
X-RAY DIFFRACTION
r_nbd_refined
0.168
0.2
811
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.168
0.2
3878
X-RAY DIFFRACTION
r_nbtor_refined
0.15
0.2
2148
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.075
0.2
2112
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.107
0.2
106
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.112
0.2
12
X-RAY DIFFRACTION
r_nbd_other
0.162
0.2
81
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.22
0.2
6
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.103
0.2
1
X-RAY DIFFRACTION
r_mcbond_it
5.291
5.69
2211
X-RAY DIFFRACTION
r_mcbond_other
5.289
5.688
2210
X-RAY DIFFRACTION
r_mcangle_it
8.075
12.747
2749
X-RAY DIFFRACTION
r_mcangle_other
8.074
12.751
2750
X-RAY DIFFRACTION
r_scbond_it
6.123
6.304
2314
X-RAY DIFFRACTION
r_scbond_other
6.124
6.305
2310
X-RAY DIFFRACTION
r_scangle_it
9.522
13.807
3366
X-RAY DIFFRACTION
r_scangle_other
9.523
13.808
3363
X-RAY DIFFRACTION
r_lrange_it
11.906
67.555
4779
X-RAY DIFFRACTION
r_lrange_other
11.908
67.559
4770
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20