- PDB-2lky: Solution structure of MSMEG_1053, the second DUF3349 annotated pr... -
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基本情報
登録情報
データベース: PDB / ID: 2lky
タイトル
Solution structure of MSMEG_1053, the second DUF3349 annotated protein in the genome of Mycobacterium smegmatis, Seattle Structural Genomics Center for Infectious Disease target MysmA.17112.b
要素
Uncharacterized protein
キーワード
Structural Genomics / Unknown Function / infectious disease / tuberculosis / DUF proteins / SSGCID / Seattle Structural Genomics Center for Infectious Disease
機能・相同性
DUF3349, helical bundle / Protein of unknown function DUF3349 / Protein of unknown function (DUF3349) / DNA polymerase; domain 1 / Orthogonal Bundle / Mainly Alpha / Uncharacterized protein
THE AUTHORS STATE THAT THE PROTEIN WAS OBTAINED VIA PCR CLONING, AND M5 AND V6 ARE PART OF THE ...THE AUTHORS STATE THAT THE PROTEIN WAS OBTAINED VIA PCR CLONING, AND M5 AND V6 ARE PART OF THE PROTEIN SEQUENCE.
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実験情報
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実験
実験
手法: 溶液NMR
NMR実験
Conditions-ID
Experiment-ID
Solution-ID
タイプ
1
1
1
2D 1H-15N HSQC
1
2
1
2D 1H-13C HSQC
1
3
1
3D 1H-13C NOESY aliphatic
1
4
1
3D 1H-13C NOESY aromatic
1
5
1
3D 1H-15N NOESY
1
6
1
3D HN(CA)CB
1
7
1
3DHN(COCA)CB
1
8
1
3D HNCO
1
9
1
3DC(CO)NH
1
10
1
2DHBCBCGCDCDHD
1
11
1
2D (HB)CB(CGCDCE)HE
2
12
2
DEUTERIUMEXCHANGE
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試料調製
詳細
Solution-ID
内容
溶媒系
1
1.0 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 93% H2O/7% D2O
93% H2O/7% D2O
2
1.0 mM [U-99% 13C; U-99% 15N] protein, 100 mM sodium chloride, 1 mM DTT, 20 mM TRIS, 100% D2O
100% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
1.0mM
entity-1
[U-99% 13C; U-99% 15N]
1
100mM
sodium chloride-2
1
1mM
DTT-3
1
20mM
TRIS-4
1
1.0mM
entity-5
[U-99% 13C; U-99% 15N]
2
100mM
sodium chloride-6
2
1mM
DTT-7
2
20mM
TRIS-8
2
試料状態
イオン強度: 0.12 / pH: 7.0 / 圧: ambient / 温度: 293 K
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NMR測定
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
Varian INOVA
Varian
INOVA
800
1
Varian INOVA
Varian
INOVA
600
2
Varian INOVA
Varian
INOVA
500
3
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解析
NMR software
名称
バージョン
開発者
分類
CYANA
3
Guntert, MumenthalerandWuthrich
構造決定
Felix
2007
AccelrysSoftwareInc.
解析
Sparky
3.115
Goddard
データ解析
Sparky
3.115
Goddard
peakpicking
CNSSOLVE
2.6
Brunger, Adams, Clore, Gros, NilgesandRead
精密化
PSVS
1.3
BhattacharyaandMontelione
データ解析
CYANA
3
Guntert, MumenthalerandWuthrich
精密化
精密化
手法: torsion angle dynamics / ソフトェア番号: 1 詳細: STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 STRUCTURES OUT OF 100 WITH LOWEST TARGET FUNCTION FROM THE FINAL CYANA CALCULATION ...詳細: STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 STRUCTURES OUT OF 100 WITH LOWEST TARGET FUNCTION FROM THE FINAL CYANA CALCULATION WERE TAKEN AND REFINED BY RESTRAINED MOLECULAR DYNAMICS/ENERGY MINIMIZATION IN EXPLICIT WATER (CNSSOLVE) AFTER ADDING 1% TO THE UPPER BOUNDARY LIMIT OF THE UPPER DISTANCE RESTRAINTS AND THE VDW LIMIT TO THE LOWER RESTRAINT. PARAM19 WAS USED FOR THE WATER REFINEMENT CALCULATIONS. STRUCTURES WITH 3 OR MORE CLOSE CONTACTS FOLLOWING WATER REFINEMENT, AS DETERMINED BY PSVS, WERE REMOVED FROM THE ENSEMBLE. IN THE END, 17 OUT OF THE 20 CYANA STRUCTURES REFINED EXPLICITLY WITH WATER WERE INCLUDED IN THE FINAL DEPOSITION.
NMR constraints
NOE constraints total: 1726 / NOE intraresidue total count: 1272 / NOE long range total count: 344 / NOE medium range total count: 413 / NOE sequential total count: 515 / Protein phi angle constraints total count: 71 / Protein psi angle constraints total count: 71
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: target function / 計算したコンフォーマーの数: 100 / 登録したコンフォーマーの数: 17