ソフトウェア | 名称 | バージョン | 分類 |
---|
BUSTER | 2.11.6精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | PHASER | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 2YOP 解像度: 2→44.25 Å / Cor.coef. Fo:Fc: 0.929 / Cor.coef. Fo:Fc free: 0.92 / SU R Cruickshank DPI: 0.199 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.201 / SU Rfree Blow DPI: 0.163 / SU Rfree Cruickshank DPI: 0.164
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.241 | 1195 | 5.08 % | RANDOM |
---|
Rwork | 0.219 | - | - | - |
---|
obs | 0.22 | 23542 | 98.7 % | - |
---|
|
---|
原子変位パラメータ | Biso mean: 61.29 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -7.7931 Å2 | 0 Å2 | 7.4901 Å2 |
---|
2- | - | -0.169 Å2 | 0 Å2 |
---|
3- | - | - | 7.9621 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.32 Å |
---|
精密化ステップ | サイクル: 1 / 解像度: 2→44.25 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2499 | 0 | 0 | 105 | 2604 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
---|
X-RAY DIFFRACTION | t_bond_d0.01 | 2546 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.2 | 3430 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 887 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 68 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 364 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 2546 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion3.18 | | | | X-RAY DIFFRACTION | t_other_torsion20.08 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 332 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | | | | X-RAY DIFFRACTION | t_utility_distance | | | | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact | 2933 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.04→2.13 Å / Rfactor Rfree error: 0 / Total num. of bins used: 12
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.269 | 132 | 4.59 % |
---|
Rwork | 0.225 | 2744 | - |
---|
all | 0.227 | 2876 | - |
---|
obs | - | - | 99.45 % |
---|
|
---|
精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
---|
1 | 1.945 | 0.5496 | 0.7865 | 5.2316 | -0.4799 | 2.1351 | -0.0802 | -0.0564 | 0.0595 | 1.0514 | -0.0963 | -0.2881 | -0.1027 | 0.0796 | 0.1765 | 0.0868 | 0.048 | -0.2186 | -0.2863 | -0.0134 | -0.1762 | -32.7856 | 12.2983 | 24.6389 | 2 | 3.2505 | 0.8277 | -0.1993 | 3.768 | -0.6835 | 3.205 | -0.1147 | -0.2674 | 0.3678 | 0.3438 | 0.0855 | 1.1276 | -0.3137 | -0.9954 | 0.0292 | -0.3456 | 0.1489 | 0.0446 | 0.0009 | -0.082 | 0.0099 | -64.6712 | 6.2444 | 7.2012 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | { A|* }2 | X-RAY DIFFRACTION | 2 | { B|* } | |
|
---|