6PET

Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	93
Detector technology	PIXEL
Collection date	2016-06-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
格子定数 [Å]	53.173, 58.746, 92.934
格子定数 [度]	77.57, 74.40, 63.09

精密化法

残基	32.142 - 2.203
R因子	0.1763
Rwork	0.173
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house model
結合長の平均二乗偏差(RMSD) [Å]	0.007
結合角の平均二乗偏差(RMSD) [度]	0.995
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Quality characteristics

	Overall	Inner shell	Outer shell
分解能 [Å] (低)	35.000	35.000	2.240
分解能 [Å] (高)	2.200	5.960	2.200
Rmerge_l_obs	0.042	0.032	0.237
Rmeas	0.059	0.045	0.335
Rpim	0.042	0.032	0.237
Total number of observations	53187
独立反射数	32797	2147	627
<I/σ(I)>	10.2
完全性 [%]	67.7	89	25.8
冗長性	1.6	1.9	1.2
CC(1/2)		0.996	0.838

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION		295	25-35% PEG 3,350 0.1 M Bis-Tris (pH 6.1-6.5) 150-300 mM MgCl2