SEQUENCE THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...SEQUENCE THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
解像度: 2.3→64.957 Å / Num. obs: 26393 / % possible obs: 100 % / 冗長度: 3.7 % / Rmerge(I) obs: 0.114 / Rsym value: 0.114 / Net I/σ(I): 6.2
反射 シェル
Diffraction-ID: 1
解像度 (Å)
% possible obs (%)
冗長度 (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique obs
Rsym value
2.3-2.36
100
3.7
0.747
1
7192
1925
0.747
2.36-2.42
100
3.7
0.67
1.1
7092
1902
0.67
2.42-2.49
100
3.7
0.596
1.2
6961
1861
0.596
2.49-2.57
100
3.8
0.564
1.3
6669
1775
0.564
2.57-2.66
100
3.8
0.416
1.8
6465
1724
0.416
2.66-2.75
100
3.7
0.342
2.1
6340
1695
0.342
2.75-2.85
100
3.7
0.284
2.6
6081
1622
0.284
2.85-2.97
100
3.7
0.195
3.8
5878
1572
0.195
2.97-3.1
100
3.7
0.162
4.5
5616
1499
0.162
3.1-3.25
100
3.8
0.121
6.1
5379
1432
0.121
3.25-3.43
100
3.8
0.092
7.9
5143
1370
0.092
3.43-3.64
100
3.7
0.076
9.1
4806
1283
0.076
3.64-3.89
100
3.7
0.067
10.5
4508
1204
0.067
3.89-4.2
100
3.7
0.054
9.5
4216
1132
0.054
4.2-4.6
100
3.7
0.042
16.1
3901
1044
0.042
4.6-5.14
100
3.7
0.038
19.2
3488
945
0.038
5.14-5.94
100
3.7
0.043
16.2
3086
835
0.043
5.94-7.27
100
3.7
0.048
14.9
2632
714
0.048
7.27-10.29
100
3.6
0.026
25.7
1986
551
0.026
10.29-64.96
98.4
3.3
0.02
29.7
1018
308
0.02
-
位相決定
位相決定
手法: 多波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.2.0005
精密化
SCALA
データスケーリング
PDB_EXTRACT
1.701
データ抽出
MOSFLM
データ削減
CCP4
(SCALA)
データスケーリング
SHELXD
位相決定
autoSHARP
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.3→59.16 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.911 / SU B: 12.184 / SU ML: 0.157 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.236 / ESU R Free: 0.207 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 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. RESIDUES 63-74 OF BOTH CHAINS, AND 90-100 OF CHAIN B WERE DISORDERED AND NOT MODELED. 4. THE MAINCHAIN AND SIDECHAIN POSITIONS OF B186 WERE MODELED BASED ON THE POSITION OF THE A CHAIN. THE C-TERMINAL REGION OF BOTH MONOMERS LIES ON A NON-CRYSTALLOGRAPHIC TWO-FOLD AXIS, MAKING THE INTERPRETATION OF THE DISORDERED DENSITY IN THIS AREA PROBLEMATIC. 5. GLY125-126 IS IN THE CIS-CONFORMATION IN BOTH CHAINS. THIS IS LOCATED IN THE ACTIVE SITE AND IS CONSERVED IN OTHER DIHYDROFOLATE REDUCTAESES. 6. PO4 AND CL ARE MODELED IN THE PUTATIVE ACTIVE SITE. 7. EDO MODELED BASED ON CRYO CONDITIONS.
Rfactor
反射数
%反射
Selection details
Rfree
0.254
1364
5.2 %
RANDOM
Rwork
0.207
-
-
-
all
0.21
-
-
-
obs
0.20966
26334
99.93 %
-
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: 31.972 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.77 Å2
0 Å2
0 Å2
2-
-
0.77 Å2
0 Å2
3-
-
-
-1.54 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.3→59.16 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2825
0
27
155
3007
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
2927
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2688
X-RAY DIFFRACTION
r_angle_refined_deg
1.524
1.948
3949
X-RAY DIFFRACTION
r_angle_other_deg
0.855
3
6244
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.871
5
347
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
40.179
24.71
138
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.373
15
531
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.522
15
13
X-RAY DIFFRACTION
r_chiral_restr
0.082
0.2
436
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
3166
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
596
X-RAY DIFFRACTION
r_nbd_refined
0.164
0.2
455
X-RAY DIFFRACTION
r_nbd_other
0.181
0.2
2620
X-RAY DIFFRACTION
r_nbtor_refined
0.17
0.2
1325
X-RAY DIFFRACTION
r_nbtor_other
0.084
0.2
1724
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.179
0.2
146
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.168
0.2
16
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.197
0.2
84
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.15
0.2
15
X-RAY DIFFRACTION
r_mcbond_it
0.708
1.5
1777
X-RAY DIFFRACTION
r_mcbond_other
0.126
1.5
722
X-RAY DIFFRACTION
r_mcangle_it
1.17
2
2790
X-RAY DIFFRACTION
r_scbond_it
1.607
3
1342
X-RAY DIFFRACTION
r_scangle_it
2.483
4.5
1157
Refine LS restraints NCS
Dom-ID: 1 / Auth asym-ID: A / Refine-ID: X-RAY DIFFRACTION