冗長度: 15.2 % / Av σ(I) over netI: 34.06 / 数: 236700 / Rmerge(I) obs: 0.114 / Χ2: 1.32 / D res high: 2.35 Å / D res low: 50 Å / Num. obs: 15548 / % possible obs: 99.7
D res high: 2.35 Å / D res low: 50 Å / FOM : 0.295 / FOM acentric: 0.329 / FOM centric: 0.131 / 反射: 15423 / Reflection acentric: 12800 / Reflection centric: 2623
Phasing MAD set
最高解像度: 2.35 Å / 最低解像度: 50 Å
ID
R cullis acentric
R cullis centric
Loc acentric
Loc centric
Power acentric
Power centric
Reflection acentric
Reflection centric
1
1.29
1
0.1
0.1
0
0
12800
2623
2
0.99
0.96
6
10.2
0.26
0.21
12781
2599
Phasing MAD set shell
ID
解像度 (Å)
R cullis acentric
R cullis centric
Loc acentric
Loc centric
Power acentric
Power centric
Reflection acentric
Reflection centric
1
14.15-50
1.3
1
1
0.6
0
0
32
51
1
8.24-14.15
1
1
0.9
0.6
0
0
183
118
1
5.81-8.24
1.12
1
0.5
0.4
0
0
499
216
1
4.49-5.81
1.3
1
0.4
0.3
0
0
951
296
1
3.66-4.49
1.11
1
0.2
0.2
0
0
1538
368
1
3.09-3.66
1.43
1
0.1
0.1
0
0
2280
448
1
2.67-3.09
4.43
1
0
0
0
0
3153
524
1
2.35-2.67
1.6
1
0
0
0
0
4164
602
2
14.15-50
0.99
0.94
23.4
26.8
0.5
0.35
27
44
2
8.24-14.15
0.98
0.96
25.7
23.5
0.33
0.3
170
111
2
5.81-8.24
0.96
0.93
13.4
17.2
0.47
0.32
499
213
2
4.49-5.81
0.97
0.95
11.9
15.8
0.36
0.25
951
292
2
3.66-4.49
0.99
0.97
9.4
14
0.28
0.18
1537
365
2
3.09-3.66
0.99
0.97
5.7
8.3
0.25
0.18
2280
448
2
2.67-3.09
0.99
0.98
3.8
5.4
0.18
0.14
3153
524
2
2.35-2.67
1
1
3.4
4.9
0.1
0.07
4164
602
Phasing MAD set site
Atom type symbol: Se
ID
B iso
Fract x
Fract y
Fract z
Occupancy
Occupancy iso
1
111.7398
0.86
0.975
0.057
7.172
0
2
99.3223
0.901
0.937
0.184
4.93
0
3
96.0561
0.856
0.894
0.204
3.97
0
4
157.1207
0.838
0.548
0.203
4.946
0
5
92.771
1.145
0.879
0.154
4.016
0
6
101.108
0.86
0.974
0.058
3.913
-0.082
7
94.4571
0.901
0.937
0.184
2.815
-0.072
8
94.1694
0.856
0.893
0.204
2.45
-0.027
9
164.3808
0.838
0.548
0.203
2.916
-0.056
10
82.7929
1.145
0.879
0.154
2.173
-0.042
Phasing MAD shell
解像度 (Å)
FOM
FOM acentric
FOM centric
反射
Reflection acentric
Reflection centric
14.15-50
0.344
0.604
0.181
83
32
51
8.24-14.15
0.399
0.563
0.145
301
183
118
5.81-8.24
0.534
0.664
0.234
715
499
216
4.49-5.81
0.511
0.604
0.215
1247
951
296
3.66-4.49
0.478
0.55
0.177
1906
1538
368
3.09-3.66
0.41
0.459
0.16
2728
2280
448
2.67-3.09
0.242
0.267
0.094
3677
3153
524
2.35-2.67
0.098
0.108
0.029
4766
4164
602
Phasing dm
手法: Solvent flattening and Histogram matching / 反射: 15423
Phasing dm shell
解像度 (Å)
Delta phi final
FOM
反射
7.54-100
62.5
0.618
506
5.99-7.54
54.7
0.873
505
5.2-5.99
53.4
0.887
510
4.72-5.2
51.4
0.91
513
4.37-4.72
55.9
0.911
501
4.1-4.37
56.2
0.907
507
3.89-4.1
56.7
0.895
503
3.72-3.89
60.4
0.881
505
3.57-3.72
61.1
0.876
511
3.44-3.57
57.4
0.88
536
3.32-3.44
60.2
0.86
545
3.21-3.32
60.8
0.848
564
3.11-3.21
62.1
0.868
583
3.02-3.11
62.9
0.832
602
2.94-3.02
61.6
0.837
604
2.87-2.94
65.7
0.83
630
2.8-2.87
68.6
0.835
655
2.73-2.8
69.4
0.803
648
2.67-2.73
71
0.843
689
2.61-2.67
69.5
0.84
667
2.56-2.61
74.9
0.799
714
2.51-2.56
75
0.83
722
2.46-2.51
79.9
0.797
715
2.42-2.46
77.4
0.822
737
2.35-2.42
80.4
0.694
1251
-
解析
ソフトウェア
名称
バージョン
分類
NB
SCALEPACK
データスケーリング
MLPHARE
位相決定
直接法
6
位相決定
REFMAC
精密化
PDB_EXTRACT
3.1
データ抽出
SBC-Collect
データ収集
HKL-3000
データ削減
HKL-3000
データスケーリング
HKL-3000
位相決定
SHELXD
位相決定
SHELXE
モデル構築
SOLVE
位相決定
RESOLVE
位相決定
ARP/wARP
モデル構築
CCP4
位相決定
O
モデル構築
Coot
モデル構築
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.3→36.76 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.934 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 11.962 / SU ML: 0.135 / SU R Cruickshank DPI: 0.208 / 交差検証法: THROUGHOUT / ESU R: 0.211 / ESU R Free: 0.189 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.25075
831
5.1 %
RANDOM
Rwork
0.21481
-
-
-
obs
0.21652
15584
99.44 %
-
all
-
15584
-
-
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
原子変位パラメータ
Biso mean: 56.042 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.63 Å2
0 Å2
0 Å2
2-
-
2.63 Å2
0 Å2
3-
-
-
-5.27 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.3→36.76 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1508
0
13
75
1596
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.018
0.022
1560
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1043
X-RAY DIFFRACTION
r_angle_refined_deg
1.621
1.978
2116
X-RAY DIFFRACTION
r_angle_other_deg
0.884
3.001
2564
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.182
5
197
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.747
25.455
66
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.586
15
274
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.397
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.095
0.2
243
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.021
1728
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
278
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
0.814
1.5
983
X-RAY DIFFRACTION
r_mcbond_other
0.189
1.5
398
X-RAY DIFFRACTION
r_mcangle_it
1.544
2
1585
X-RAY DIFFRACTION
r_scbond_it
2.702
3
577
X-RAY DIFFRACTION
r_scangle_it
4.469
4.5
530
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS精密化 シェル
解像度: 2.302→2.361 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.302
62
-
Rwork
0.268
1111
-
obs
-
-
99.41 %
精密化 TLS
手法: refined / Origin x: 17.9993 Å / Origin y: 9.2326 Å / Origin z: 10.4409 Å