SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AI" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AI" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BI" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
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: 0.933 Å / 相対比: 1
反射
解像度: 2.88→58.64 Å / Num. obs: 71937 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / 冗長度: 14.5 % / Biso Wilson estimate: 76.13 Å2 / Rmerge(I) obs: 0.11 / Net I/σ(I): 20.4
反射 シェル
解像度: 2.88→3.04 Å / 冗長度: 14.5 % / Rmerge(I) obs: 0.67 / Mean I/σ(I) obs: 4 / % possible all: 98.5
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解析
ソフトウェア
名称
バージョン
分類
BUSTER
2.11.1
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: 単波長異常分散 開始モデル: NONE 解像度: 2.88→42.17 Å / Cor.coef. Fo:Fc: 0.9432 / Cor.coef. Fo:Fc free: 0.9215 / SU R Cruickshank DPI: 0.85 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.936 / SU Rfree Blow DPI: 0.292 / SU Rfree Cruickshank DPI: 0.295 詳細: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=CA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=16565. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. ...詳細: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=CA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=16565. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. NUMBER TREATED BY BAD NON-BONDED CONTACTS=8.
Rfactor
反射数
%反射
Selection details
Rfree
0.2131
3633
5.06 %
RANDOM
Rwork
0.1711
-
-
-
obs
0.1733
71862
99.45 %
-
原子変位パラメータ
Biso mean: 81.16 Å2
Baniso -1
Baniso -2
Baniso -3
1-
4.4003 Å2
0 Å2
0 Å2
2-
-
4.4003 Å2
0 Å2
3-
-
-
-8.8006 Å2
Refine analyze
Luzzati coordinate error obs: 0.399 Å
精密化ステップ
サイクル: LAST / 解像度: 2.88→42.17 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
16104
0
78
308
16490
拘束条件
Refine-ID
タイプ
Dev ideal
数
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
16496
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.22
22466
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
5556
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
468
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
2404
HARMONIC
5
X-RAY DIFFRACTION
t_it
16496
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
2
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
3.07
X-RAY DIFFRACTION
t_other_torsion
20.44
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
2157
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
19496
SEMIHARMONIC
4
LS精密化 シェル
解像度: 2.88→2.96 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.2845
251
5.18 %
Rwork
0.2196
4594
-
all
0.223
4845
-
obs
-
-
99.45 %
精密化 TLS
手法: refined / Origin x: 54.7012 Å / Origin y: 113.1728 Å / Origin z: 203.917 Å