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1ONY

Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17

Experimental procedure
実験手法SINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU RU300
Temperature [K]100
Detector technologyCCD
Collection date2000-08-01
DetectorMARRESEARCH
Wavelength(s)1.5418
Spacegroup nameP 31 2 1
格子定数 [Å]89.015, 89.015, 105.352
格子定数 [度]90.00, 90.00, 120.00
精密化法
残基17.440 - 2.150
R因子0.206
Rwork0.194
R-free0.22000
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1TYR and initial internal refinement
結合長の平均二乗偏差(RMSD) [Å]0.007
結合角の平均二乗偏差(RMSD) [度]22.700

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Data scaling softwareHKL-2000
Phasing softwareCNX (2000)
Refinement softwareCNX (2000)
Quality characteristics
 OverallOuter shell
分解能 [Å] (低)50.0002.070
分解能 [Å] (高)2.0002.000
Rmerge_l_obs0.0650.571
独立反射数30332
<I/σ(I)>16.92.1
完全性 [%]81.396.5
冗長性4.84.1
結晶化条件
結晶ID方法pH温度溶液条件
1VAPOR DIFFUSION, HANGING DROP7.5

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4

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Puius, Y.A., (1997) Proc.Natl.Acad.Sci.USA, 94, 13420.

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文献の結晶化試薬
ID結晶ID溶液試薬名濃度 (単位) (単位)詳細
11dropprotein5 (mg/ml)
101reservoirHEPES0.1 (mM)
111reservoirmagnesium acetate0.2 (M)
121reservoirPEG800012-14 (%(w/v))
21dropTris-HCl5 (mM)
31drop12.5 (mM)
41dropEDTA0.1 (mM)
51dropdithiothreitol1.5 (mM)
61dropBPPM1.7 (mM)
71dropHEPES0.05 (mM)
81dropmagnesium acetate0.1 (M)
91dropPEG80006-7 (%(w/v))

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件を2024-09-18に公開中

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