SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AC" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AC" 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 "BB" 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 "CB" 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 "DA" 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.
pH: 5.2 詳細: PROTEIN CRYSTAL WAS OBTAINED IN 6-16 % PEG400, 0.2 M POTASSIUM CHLORIDE, 0.01 M CALCIUM CHLORIDE DEHYDRATE AND 0.05 M SODIUM CACODYLATE TRIHYDRATE AT PH 5.2
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データ収集
回折
平均測定温度: 100 K
放射光源
由来: シンクロトロン / サイト: Diamond / ビームライン: I03 / 波長: 1
検出器
タイプ: ADSC QUANTUM 315 / 検出器: CCD / 日付: 2012年4月23日
放射
モノクロメーター: SI 111 / 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 Å / 相対比: 1
反射
解像度: 1.95→29.38 Å / Num. obs: 197287 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / 冗長度: 4.6 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 10.4
反射 シェル
解像度: 1.95→2.06 Å / 冗長度: 4.4 % / Rmerge(I) obs: 0.44 / Mean I/σ(I) obs: 3.8 / % possible all: 99.7
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.6.0117
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 開始モデル: NONE 解像度: 1.95→113.3 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.953 / SU B: 3.03 / SU ML: 0.087 / 交差検証法: THROUGHOUT / ESU R: 0.151 / ESU R Free: 0.131 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT. U VALUES REFINED INDIVIDUALLY. DISORDERED REGION BETWEEN RESIDUE 617 AND 622 IN CHAIN A ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT. U VALUES REFINED INDIVIDUALLY. DISORDERED REGION BETWEEN RESIDUE 617 AND 622 IN CHAIN A WAS NOT MODELED DUE TO WEAK DENSITY. C-TERMINAL RESIDUE SER698 IN CHAIN A WAS NOT MODELED DUE TO WEAK DENSITY. DISORDERED REGION BETWEEN RESIDUE 617 AND 622 IN CHAIN B WAS NOT MODELED DUE TO WEAK DENSITY. DISORDERED REGION BETWEEN RESIDUE 618 AND 622 IN CHAIN C WAS NOT MODELED DUE TO WEAK DENSITY. DISORDERED REGION BETWEEN RESIDUE 649 AND 653 IN CHAIN C WAS NOT MODELED DUE TO WEAK DENSITY. C-TERMINAL RESIDUE SER698 IN CHAIN C WAS NOT MODELED DUE TO WEAK DENSITY. DISORDERED REGION BETWEEN RESIDUE 618 AND 622 IN CHAIN D WAS NOT MODELED DUE TO WEAK DENSITY. DISORDERED REGION BETWEEN RESIDUE 649 AND 654 IN CHAIN D WAS NOT MODELED DUE TO WEAK DENSITY. C-TERMINAL RESIDUE SER698 IN CHAIN D WAS NOT MODELED DUE TO WEAK DENSITY. RESIDUE GLU654 IN CHAIN D HAVING B FACTOR VALUE GREATER THAN 100 PRESENT ON THE SURFACE WAS MODELED FROM POOR DENSITY MAP. WATER MOLECULES F1198 AND F1441 PRESENT NEXT TO ARG127 IN CHAIN A HAVE OCCUPANCY VALUES OF 0.5. WATER MOLECULES F1076 AND F1159 PRESENT NEXT TO ARG127 IN CHAIN B HAVE OCCUPANCY VALUES OF 0.5. WATER MOLECULES F1133, F1252 AND F1278 PRESENT NEXT TO ARG127 IN CHAIN C HAVE OCCUPANCY VALUES OF 0.5. WATER MOLECULES F1071 AND F1428 PRESENT NEXT TO ARG127 IN CHAIN D HAVE OCCUPANCY VALUES OF 0.5. WATER MOLECULES F894, F1057, F1059, F1072 AND F1073 WERE PLACED SO THAT THE COMPLEXES FORMED WERE FIVE COORDINATE FOR CA1.
Rfactor
反射数
%反射
Selection details
Rfree
0.18618
9724
4.9 %
RANDOM
Rwork
0.15095
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obs
0.15272
187522
99.61 %
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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: MASK