6DQ7

LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-13
Detector	RAYONIX MX-300
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
格子定数 [Å]	117.506, 62.309, 46.695
格子定数 [度]	90.00, 92.39, 90.00

精密化法

残基	33.140 - 1.852
R因子	0.1927
Rwork	0.192
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ivb
結合角の平均二乗偏差(RMSD) [度]	0.465
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2666: ???))

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	33.140	1.920
分解能 [Å] (高)	1.850	1.850
Rmerge_l_obs	0.076	0.593
Rpim	0.037	0.299
独立反射数	28578	2696
<I/σ(I)>	19.2	2.3
完全性 [%]	99.5	95.7
冗長性	5	4.4
CC(1/2)		0.833

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, SITTING DROP		289	1.2-1.35 M (NH4)2SO4, 0.1 M Tris-HCl (pH 8.6-9.2) 0-20% glycerol 25 mM (Na/K) dibasic/monobasic phosphate