Group: Data collection / カテゴリ: chem_comp_atom / chem_comp_bond
Remark 999
SEQUENCE P43M is the background mutation used in the Chazin lab to study all calbindin D9k mutants. ...SEQUENCE P43M is the background mutation used in the Chazin lab to study all calbindin D9k mutants. This mutation removes spectra-complicating cis-trans isomerization at Pro43 but does not otherwise affect the structure.
The full ensemble was ordered by lowest residual constraint violations, then the top 22 with favorable covalent geometries and AMBER energies were selected
代表モデル
モデル #1
closest to the average
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要素
#1: タンパク質
calbindinD9k / CABP / Vitamin D-dependent calcium-binding protein / intestinal
Text: This structure was determined using a combination of standard 2D homonuclear and 15N-based 3D methods.
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試料調製
詳細
Solution-ID
内容
溶媒系
1
2.5mMcalbindin; 95% H2O; 5% D2O
95% H20; 5% D2O
2
2.5 mM calbindin D9k U-15N; 95% H2O; 5% D2O
95% H2O/5% D2O
3
2.5mMcalbindinD9k; 100% D20
100% D2O
試料状態
イオン強度: no added salts / pH: 6 / 圧: ambient / 温度: 300 K
結晶化
*PLUS
手法: other / 詳細: NMR
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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 AMX
Bruker
AMX
500
1
Bruker DMX
Bruker
DMX
750
2
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解析
NMR software
名称
バージョン
開発者
分類
DIANA
2.8
Guntert
構造決定
Amber
4.1
Pearlmann
構造決定
Felix
97
MolecularSimulations, Inc.
データ解析
GLOMSA
unknown
Guntert
データ解析
GENXPK
1
Gippert
データ解析
Amber
4.1
Pearlmann
精密化
精密化
手法: distance geometry, simulated annealing / ソフトェア番号: 1 詳細: The structures are based on 1042 NOE restraints (186 intraresidue, 269 sequential, 289 medium range (2-4 residues apart), 298 long range), 18 hydrogen bond restraints (assigned as described ...詳細: The structures are based on 1042 NOE restraints (186 intraresidue, 269 sequential, 289 medium range (2-4 residues apart), 298 long range), 18 hydrogen bond restraints (assigned as described in Skelton et al., 1995), and 115 dihedral constraints (45 phi, 42 psi, and 28 chi1).
代表構造
選択基準: closest to the average
NMRアンサンブル
コンフォーマー選択の基準: The full ensemble was ordered by lowest residual constraint violations, then the top 22 with favorable covalent geometries and AMBER energies were selected 計算したコンフォーマーの数: 50 / 登録したコンフォーマーの数: 22