モノクロメーター: MULTI-LAYER INCOATEC OPTICS / 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: 1.5418 Å / 相対比: 1
反射
解像度: 1.95→35.98 Å / Num. obs: 12855 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / 冗長度: 16.7 % / Rmerge(I) obs: 0.0906 / Net I/σ(I): 20.21
反射 シェル
解像度: 1.95→2.04 Å / 冗長度: 1.75 % / Mean I/σ(I) obs: 2.45 / Num. unique all: 1786 / % possible all: 96.8
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解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
精密化
PDB_EXTRACT
3.006
データ抽出
APEX
データ収集
SAINT
データ削減
TWINABS
データスケーリング
Arcimboldo
位相決定
PHASER
位相決定
SHELXE
モデル構築
精密化
構造決定の手法: AB INITIO / 解像度: 1.95→35.98 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.94 / WRfactor Rfree: 0.229 / WRfactor Rwork: 0.185 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.837 / SU B: 4.629 / SU ML: 0.133 / SU R Cruickshank DPI: 0.214 / SU Rfree: 0.177 / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 2 / ESU R: 0.214 / ESU R Free: 0.177 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS, The data were non-merohedrally twinned. The twinning fraction was 0.729/0.271, The data were detwinned with twinabs for refinement. The ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS, The data were non-merohedrally twinned. The twinning fraction was 0.729/0.271, The data were detwinned with twinabs for refinement. The crystal was a two-component non-merohedral twin. The frames were indexed with CELL_NOW, integrated with SAINT and scaled with TWINABS (all programs from Bruker AXS) to obtain the merged intensities of the unique reflections from measurements of all 99947 reflections of domain 1, 98274 reflections of domain 2 and 25843 reflections for which both domains overlapped.
Rfactor
反射数
%反射
Selection details
Rfree
0.241
626
4.9 %
RANDOM
Rwork
0.195
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obs
0.198
12832
99.74 %
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all
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24546
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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: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK