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4D0W

Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors

Experimental procedure
実験手法SINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID23-1
Synchrotron siteESRF
BeamlineID23-1
Temperature [K]100
Detector technologyCCD
Collection date2008-03-05
DetectorADSC QUANTUM 4
Spacegroup nameC 2 2 21
格子定数 [Å]93.246, 102.097, 68.232
格子定数 [度]90.00, 90.00, 90.00
精密化法
残基29.740 - 1.770
R因子0.17498
Rwork0.173
R-free0.21459
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2b7a
結合長の平均二乗偏差(RMSD) [Å]0.022
結合角の平均二乗偏差(RMSD) [度]2.163
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Refinement softwareREFMAC (5.6.0117)
Quality characteristics
 OverallOuter shell
分解能 [Å] (低)30.0001.830
分解能 [Å] (高)1.7701.770
Rmerge_l_obs0.0600.440
独立反射数29746
<I/σ(I)>15.71.86
完全性 [%]92.670.5
冗長性3.7
結晶化条件
結晶ID方法pH温度溶液条件
1VAPOR DIFFUSION72931.5-2.2 M SODIUM MALONATE PH 7 VAPOUR DIFFUSION TECHNIQUE 293 K

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件を2024-03-27に公開中

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