1. THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED ...1. THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE. 2. THE SEQUENCE OF THIS PROTEIN WAS NOT AVAILABLE AT THE UNIPROT KNOWLEDGEBASE DATABASE (UNIPROTKB) AT THE TIME OF DEPOSITION. THE SEQUENCE INFORMATION IS AVAILABLE FROM GENBANK WITH ACCESSION CODE ZP_00055740.2 AND FROM THE UNIPROT ARCHIVE (UNIPARC) WITH ACCESSION CODE UPI00003847C7.
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実験情報
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実験
実験
手法: X線回折 / 使用した結晶の数: 1
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試料調製
結晶
マシュー密度: 2.29 Å3/Da / 溶媒含有率: 46.24 % 解説: THE STATISTICS REPORTED IN REMARK 200 WERE COMPUTED WITH XSCALE WITH FRIEDEL PAIRS KEPT SEPARATE.
結晶化
温度: 277 K / pH: 7.67 詳細: 20.0000% polyethylene glycol 3000, 0.2500M calcium acetate, 0.1M TRIS pH 7.67, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
モノクロメーター: SINGLE CRYSTAL SI(311) BENT MONOCHROMATOR (HORIZONTAL FOCUSING) 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: 0.978985 Å / 相対比: 1
反射
解像度: 1.37→41.959 Å / Num. obs: 85080 / % possible obs: 99.2 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 12.68 Å2
反射 シェル
解像度: 1.37→1.42 Å / Rmerge(I) obs: 0.495 / Mean I/σ(I) obs: 2.2 / % possible all: 97.3
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位相決定
位相決定
手法: 単波長異常分散
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解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.5.0102
精密化
PHENIX
精密化
SHELX
位相決定
MolProbity
3beta29
モデル構築
XSCALE
データスケーリング
PDB_EXTRACT
3.006
データ抽出
XDS
データ削減
autoSHARP
位相決定
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.37→41.96 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.966 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 1.667 / SU ML: 0.03 / ESU R: 0.051 / ESU R Free: 0.049 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 4. ACETATE (ACT), CALCIUM (CA), AND A PEG-200 FRAGMENT (PG4) FROM THE CRYSTALLIZATION/CRYOPROTECTION SOLUTION ARE MODELED.
Rfactor
反射数
%反射
Rfree
0.164
4252
5 %
Rwork
0.132
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obs
0.133
85080
99.5 %
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