タイプ: MARMOSAIC 225 mm CCD / 検出器: CCD / 日付: 2008年1月24日 詳細: White beam slits, cryo-cooled first and sagittally bent second crystal of double crystal monochromator (DCM), vertically focusing mirror (VFM)
放射
モノクロメーター: White beam slits, cryo-cooled first and sagittally bent second crystal of double crystal monochromator (DCM), vertically focusing mirror (VFM) プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
解像度: 3→3.11 Å / 冗長度: 2.6 % / Rmerge(I) obs: 0.583 / Mean I/σ(I) obs: 1.4 / Num. unique all: 7292 / Χ2: 0.823 / % possible all: 86.9
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解析
ソフトウェア
名称
バージョン
分類
NB
DENZO
データ削減
SCALEPACK
データスケーリング
PHENIX
精密化
PDB_EXTRACT
3.004
データ抽出
HKL-2000
データ収集
HKL-2000
データ削減
HKL-2000
データスケーリング
MOLREP
位相決定
精密化
開始モデル: eEF2-ExoA(E546H)-NAD+ 解像度: 3→19.899 Å / FOM work R set: 0.777 / Isotropic thermal model: isotropic with TLS / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / 立体化学のターゲット値: ml 詳細: When refining TLS, the output PDB file always has the ANISOU records for the atoms involved in TLS groups. The anisotropic B-factor in ANISOU records is the total B-factor (B_tls + B_ ...詳細: When refining TLS, the output PDB file always has the ANISOU records for the atoms involved in TLS groups. The anisotropic B-factor in ANISOU records is the total B-factor (B_tls + B_individual). The isotropic equivalent B-factor in ATOM records is the mean of the trace of the ANISOU matrix divided by 10000 and multiplied by 8*pi^2 and represents the isotropic equivalent of the total B-factor (B_tls + B_individual). To obtain the individual B-factors, one needs to compute the TLS component (B_tls) using the TLS records in the PDB file header and then subtract it from the total B-factors (on the ANISOU records).