4CQE

B-Raf Kinase V600E mutant in complex with a diarylthiazole B-Raf Inhibitor

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	CCD
Collection date	2011-02
Detector	ADSC CCD
Spacegroup name	P 21 21 21
格子定数 [Å]	52.605, 105.943, 109.889
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	30.000 - 2.300
R因子	0.21006
Rwork	0.208
R-free	0.25519
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c4c
結合長の平均二乗偏差(RMSD) [Å]	0.010
結合角の平均二乗偏差(RMSD) [度]	1.470
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	40.000	2.300
分解能 [Å] (高)	2.300	2.300
Rmerge_l_obs	0.080	0.350
独立反射数	28170
<I/σ(I)>	15.2
完全性 [%]	99.8	96.1
冗長性	6.1

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, SITTING DROP			0.1M HEPES PH 7.5.0, 0.2 M MGCL2 AND 20% PEG6000, VAPOR DIFFUSION, SITTING DROP