手法: 蒸気拡散法, ハンギングドロップ法 / pH: 7.5 詳細: PROTEIN AT 5.5 MG/ML IN 20 MM HEPES (PH 7.5) AND 100 MM NACL WAS MIXED TO 5%-15% PEG 8000, 0.2 M MGCL2, 0.1 M TRIS(PH 7-8). CRYSTALS WERE OBTAINED BY THE HANGING-DROP VAPOUR-DIFFUSION METHOD
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: 1.181 Å / 相対比: 1
反射
解像度: 3.85→101.01 Å / Num. obs: 2841 / % possible obs: 99.4 % / Observed criterion σ(I): -3 / 冗長度: 11.02 % / Biso Wilson estimate: 63.92 Å2 / Rmerge(I) obs: 0.14 / Net I/σ(I): 20.57
反射 シェル
解像度: 3.85→3.93 Å / 冗長度: 11.63 % / Rmerge(I) obs: 0.61 / Mean I/σ(I) obs: 5.51 / % possible all: 99.5
-
解析
ソフトウェア
名称
バージョン
分類
BUSTER
2.11.2
精密化
XDS
データ削減
SCALA
データスケーリング
精密化
構造決定の手法: OTHER / 解像度: 3.85→46.92 Å / Cor.coef. Fo:Fc: 0.8648 / Cor.coef. Fo:Fc free: 0.8404 / 交差検証法: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.95 詳細: RESIDUES 47-57 WERE NOT VISIBLE IN THE MAPS. REFINEMENT NOTE 1: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY.
Rfactor
反射数
%反射
Selection details
Rfree
0.2926
459
16.28 %
RANDOM
Rwork
0.2677
-
-
-
obs
0.2719
2819
99.02 %
-
原子変位パラメータ
Biso mean: 141.21 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-14.5401 Å2
0 Å2
0 Å2
2-
-
-14.5401 Å2
0 Å2
3-
-
-
29.0803 Å2
Refine analyze
Luzzati coordinate error obs: 1.379 Å
精密化ステップ
サイクル: LAST / 解像度: 3.85→46.92 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1951
0
0
0
1951
拘束条件
Refine-ID
タイプ
Dev ideal
数
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.009
2000
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.06
2714
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
696
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
61
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
281
HARMONIC
5
X-RAY DIFFRACTION
t_it
2000
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.92
X-RAY DIFFRACTION
t_other_torsion
19.9
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
257
SEMIHARMONIC
5
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
2181
SEMIHARMONIC
4
LS精密化 シェル
解像度: 3.85→4.3 Å / Total num. of bins used: 5
Rfactor
反射数
%反射
Rfree
0.3212
125
16.25 %
Rwork
0.2893
644
-
all
0.2947
769
-
obs
-
-
99.02 %
精密化 TLS
手法: refined / Origin x: 27.2436 Å / Origin y: 8.3855 Å / Origin z: -11.0454 Å