Authors state that the biological unit of this protein is experimentally unknown, and that the dimeric assembly shown in remark 350 is a prediction based on crystal packing.
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要素
#1: タンパク質
Predictedmethyltransferase / Uncharacterized protein PF1111
解像度: 2.05→39.9 Å / Num. all: 22125 / Num. obs: 22125 / % possible obs: 95.09 % / Observed criterion σ(I): -3 / 冗長度: 4.6 % / Biso Wilson estimate: 36.8 Å2 / Rmerge(I) obs: 0.078 / Net I/σ(I): 10
反射 シェル
解像度: 2.05→2.1 Å / 冗長度: 3.4 % / Mean I/σ(I) obs: 2.2 / Rsym value: 0.415 / % possible all: 73.6
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.2.0019
精密化
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
MLPHARE
位相決定
直接法
位相決定
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: 2.05→39.9 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.944 / SU B: 9.626 / SU ML: 0.133 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.215 / ESU R Free: 0.178 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: 1. The link (residues 88 through 99) between the N- and C-terminal structural domains is missing. For the two molecules related by the crystallographic 2-fold axis, the pairing of domains is ...詳細: 1. The link (residues 88 through 99) between the N- and C-terminal structural domains is missing. For the two molecules related by the crystallographic 2-fold axis, the pairing of domains is ambiguous. The authors have modeled the more compact combination, but the other remains possible given the data at hand. 2. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
反射数
%反射
Selection details
Rfree
0.22657
1189
5.1 %
RANDOM
Rwork
0.18296
-
-
-
obs
0.18518
22125
95.09 %
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all
-
22125
-
-
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
原子変位パラメータ
Biso mean: 48.9 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.14 Å2
0 Å2
0 Å2
2-
-
-1.84 Å2
0 Å2
3-
-
-
3.98 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.05→39.9 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2770
0
14
223
3007
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.022
2882
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.387
1.978
3910
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.553
5
348
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.845
24.138
145
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.835
15
521
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.952
15
22
X-RAY DIFFRACTION
r_chiral_restr
0.089
0.2
434
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
2196
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.213
0.2
1324
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
0.309
0.2
1997
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.165
0.2
216
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
0.057
0.2
2
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.195
0.2
69
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.137
0.2
19
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
0.936
1.5
1758
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.405
2
2790
X-RAY DIFFRACTION
r_scbond_it
2.282
3
1268
X-RAY DIFFRACTION
r_scangle_it
3.517
4.5
1115
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: 2.05→2.103 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.274
65
-
Rwork
0.233
1258
-
obs
-
-
74.16 %
精密化 TLS
手法: refined / Origin x: 47.9988 Å / Origin y: 12.366 Å / Origin z: 42.8343 Å