5NMA

Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain

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	2014-05-29
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9786
Spacegroup name	P 65 2 2
格子定数 [Å]	66.175, 66.175, 262.859
格子定数 [度]	90.00, 90.00, 120.00

精密化法

残基	24.825 - 2.800
R因子	0.2109
Rwork	0.208
R-free	0.27240
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]	1.067
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	44.000	2.090
分解能 [Å] (高)	2.050	2.050
独立反射数	16429
<I/σ(I)>	17.4
完全性 [%]	72.7	21.6
冗長性	10.7	6.4

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, SITTING DROP	7	290	0.1 M BTP pH 7.0, 3 M NaOAc