4D0X

Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-07-15
Detector	DECTRIS PILATUS 6M
Spacegroup name	C 2 2 21
格子定数 [Å]	93.070, 101.760, 67.710
格子定数 [度]	90.00, 90.00, 90.00

精密化法

分解能	68.680 - 1.820
R因子	0.16614
Rwork	0.163
R-free	0.21868
Structure solution method	MOLECULAR 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]	2.106
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	100.000	1.950
分解能 [Å] (高)	1.820	1.820
Rmerge_l_obs	0.060	0.500
<I/σ(I)>	17.73	3.31
完全性 [%]	99.8	99.8
冗長性	6.26	6.3

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION	7	293	1.5-2.2 M SODIUM MALONATE PH 7 VAPOUR DIFFUSION 293 K