SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
温度: 277 K / 手法: 蒸気拡散法, ハンギングドロップ法 / pH: 8.75 詳細: HUMAN DHFR/FOLATE COMPLEX WAS MIXED WITH NADPH AND TRIMETHOPRIM (BOTH 2 MM FINAL). CRYSTALS WERE GROWN BY HANGING DROP VAPOR DIFFUSION AT 277 K BY MIXING EQUAL VOLUMES OF PROTEIN/NADPH/TMP ...詳細: HUMAN DHFR/FOLATE COMPLEX WAS MIXED WITH NADPH AND TRIMETHOPRIM (BOTH 2 MM FINAL). CRYSTALS WERE GROWN BY HANGING DROP VAPOR DIFFUSION AT 277 K BY MIXING EQUAL VOLUMES OF PROTEIN/NADPH/TMP WITH RESERVOIR (24% PEG 4000, 200 MM LI2SO4, 100 MM TRIS.HCL, PH 8.75). TRUNCATED TRIANGULAR CRYSTALS APPEARED SLOWLY, IN ABOUT A MONTH. THE CRYSTAL WAS CRYOPROTECTED WITH 15% GLYCEROL AND FLASH-COOLED IN LIQUID N2.
モノクロメーター: SI / 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: 0.908 Å / 相対比: 1
反射
解像度: 1.5→20 Å / Num. obs: 55140 / % possible obs: 85.7 % / Observed criterion σ(I): -10 / 冗長度: 3.3 % / Biso Wilson estimate: 16 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 8.3
反射 シェル
解像度: 1.5→1.54 Å / 冗長度: 1.1 % / Rmerge(I) obs: 0.19 / Mean I/σ(I) obs: 2.9 / % possible all: 28.3
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.2.0019
精密化
MOSFLM
データ削減
SCALA
データスケーリング
AMoRE
位相決定
精密化
構造決定の手法: 分子置換 開始モデル: UNPUBLISHED HUMAN DHFR FOLATE COMPLEX 解像度: 1.5→9.9 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.931 / SU B: 2.788 / SU ML: 0.049 / 交差検証法: THROUGHOUT / ESU R: 0.125 / ESU R Free: 0.091 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
反射数
%反射
Selection details
Rfree
0.214
2810
5.1 %
RANDOM
Rwork
0.179
-
-
-
obs
0.181
52301
85.4 %
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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: 1.2 Å / 溶媒モデル: BABINET MODEL WITH MASK