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6M95

Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1

Experimental procedure
実験手法SINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 5.0.3
Synchrotron siteALS
Beamline5.0.3
Temperature [K]100
Detector technologyCCD
Collection date2007-09-01
DetectorADSC QUANTUM 4
Wavelength(s)1.0
Spacegroup nameP 21 21 21
格子定数 [Å]68.523, 70.124, 74.599
格子定数 [度]90.00, 90.00, 90.00
精密化法
残基49.010 - 1.800
R因子0.1743
Rwork0.172
R-free0.20840
Structure solution methodMOLECULAR REPLACEMENT
結合長の平均二乗偏差(RMSD) [Å]0.015
結合角の平均二乗偏差(RMSD) [度]1.465
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwareMOLREP
Refinement softwarePHENIX (1.13_2998)
Quality characteristics
 OverallOuter shell
分解能 [Å] (低)49.0101.864
分解能 [Å] (高)1.8001.800
Rmerge_l_obs0.0680.472
Rpim0.0360.267
独立反射数335733218
<I/σ(I)>15.582.61
完全性 [%]98.896.03
冗長性4.53.8
CC(1/2)0.9980.803
結晶化条件
結晶ID方法pH温度溶液条件
1VAPOR DIFFUSION, SITTING DROP7.4277.1516.% PEG 3350, 0.06M MES, 0.04M MES_Na

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件を2024-09-18に公開中

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