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5AEP

Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders

Experimental procedure
実験手法SINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID29
Synchrotron siteESRF
BeamlineID29
Temperature [K]100
Detector technologyPIXEL
Collection date2011-07-15
DetectorDECTRIS PILATUS 6M
Spacegroup nameC 2 2 21
格子定数 [Å]93.740, 101.260, 67.550
格子定数 [度]90.00, 90.00, 90.00
精密化法
残基68.790 - 1.950
R因子0.17331
Rwork0.171
R-free0.21335
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4d0w
結合長の平均二乗偏差(RMSD) [Å]0.020
結合角の平均二乗偏差(RMSD) [度]2.072
Data reduction softwareiMOSFLM
Data scaling softwareSCALA
Phasing softwarePHASER
Refinement softwareREFMAC (5.6.0117)
Quality characteristics
 OverallOuter shell
分解能 [Å] (低)48.2002.050
分解能 [Å] (高)1.9501.950
Rmerge_l_obs0.0700.380
独立反射数23732
<I/σ(I)>12.13.6
完全性 [%]94.495.8
冗長性4.74.9
結晶化条件
結晶ID方法pH温度溶液条件
1VAPOR DIFFUSION, HANGING DROP72931.5-2.2 M SODIUM MALONATE PH 7, HANGING DROP AT 20 DEGREES CELSIUS

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件を2024-09-18に公開中

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