Group: Data collection / カテゴリ: chem_comp_atom / chem_comp_bond
Remark 7
IN THIS ENTRY THE LAST COLUMN REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL ... IN THIS ENTRY THE LAST COLUMN REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL SIMULATED ANNEALING STRUCTURES AND THE MEAN COORDINATE POSITIONS. IT IS IMPORTANT TO NOTE THAT THE VALUES GIVEN FOR THE BACKBONE ATOMS AND NON-INTERFACIAL SIDECHAINS PROVIDE ONLY A MEASURE OF THE PRECISION WITH WHICH THE RELATIVE ORIENTATION OF THE TWO PROTEINS HAVE BEEN DETERMINED AND DOES NOT TAKE INTO ACCOUNT THE ERRORS IN THE NMR COORDINATES OF THE FREE BAF DIMER AND THE LEM-DOMAIN OF EMERIN. STRUCTURAL STATISTICS: --------------------------------------------------------- RMS DEVIATIONS FROM EXPT RESTRAINTS NOES (122) 0.016 A SIDE-CHAIN TORSION ANGLES (46) 0.025 DEG 1DNH DIPOLAR COUPLING R-FACTORS (CLORE AND GARRETT (1999) J. AM. CHEM. SOC. 121, 9008-9012): BAF (54x2) 15.2% LEM-DOMAIN: 14.8% -------------------------------------------------------- COORDINATE PRECISION BACKBONE: 0.13(+/-0.06) A INTERFACIAL SIDE-CHAIN HEAVY ATOMS: 1.02(+/-0.02) A
イオン強度: 50 mM POTASSIUM PHOSPHATE 200 mM NACL / pH: 6.5 / 温度: 303.00 K
-
NMR測定
放射
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M
放射波長
相対比: 1
NMRスペクトロメーター
タイプ
製造業者
モデル
磁場強度 (MHz)
Spectrometer-ID
Bruker DMX
Bruker
DMX
500
1
Bruker DRX
Bruker
DRX
600
2
Bruker DRX
Bruker
DRX
750
3
Bruker DRX
Bruker
DRX
750
4
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解析
NMR software
名称
開発者
分類
X-PLOR NIH
SCHWIETERS, KUSZEWSKI, CLORE
精密化
XPLOR-NIH
構造決定
精密化
手法: CONJOINED RIGID BODY, TORSION ANGLE SIMULATED ANNEALING DYNAMICS ソフトェア番号: 1 詳細: THE STRUCTURES WERE CALCULATED BY CONJOINED RIGID BODY/TORSION ANGLE DYNAMICS (SCHWIETERS & CLORE (2001) J.MAGN.RESON 152, 288-302). THE TARGET FUNCTIONS COMPRISES TERMS FOR NOE RESTRAINTS, ...詳細: THE STRUCTURES WERE CALCULATED BY CONJOINED RIGID BODY/TORSION ANGLE DYNAMICS (SCHWIETERS & CLORE (2001) J.MAGN.RESON 152, 288-302). THE TARGET FUNCTIONS COMPRISES TERMS FOR NOE RESTRAINTS, SIDECHAIN TORSION ANGLE RESTRAINTS, RESIDUAL DIPOLAR COUPLING RESTRAINTS (CLORE ET AL. J.MAGN.RESON. 131, 159-162 (1998); J.MAGN.RESON.133, 216-221(1998)), A RADIUS OF GYRATION TERM (KUSZEWSKI ET AL. J.AM.CHEM.SOC. 121, 2337-2338 (1999)), A QUARTIC VAN DER WAALS REPULSION TERM (NILGES ET AL. (1988) FEBS LETT. 229, 129-136), AND A TORSION ANGLE CONFORMATIONAL DATABASE POTENTIAL OF MEAN FORCE (CLORE AND KUSZEWSKI 2002) J.AM.CHEM.SOC 124, 2866-2867). THE STARTING COORDINATE COME FROM THE NMR STRUCTURE OF THE BAF DIMER (1QCK; KUSZEWSKI ET AL. J.AM.CHEM.SOC.121, 2337-2338(1999)) AND THE LEM-DOMAIN OF EMERIN (PDB ID 2ODC; CAI ET AL) THE BACKBONE COORDINATES AND NON-INTERFACIAL SIDECHAINS ARE TREATED AS RIGID BODIES THROUGHOUT WITH THE BAF DIMER HELD FIXED, THE MOLECULES ALLOWED TO ROTATE AND TRANSLATE, AND THE AXIS OF THE SINGLE DIPOLAR COUPLING ALIGNMENT TENSOR FREE TO ROTATE. THE INTERFACIAL SIDECHAINS ARE GIVEN FULL TORSIONAL DEGREES OF FREEDOM.
代表構造
選択基準: restrained regularized mean coordinates
NMRアンサンブル
コンフォーマー選択の基準: RESTRAINED REGULARIZED MEAN STRUCTURE 計算したコンフォーマーの数: 180 / 登録したコンフォーマーの数: 1