6NJI

Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
格子定数 [Å]	124.040, 85.660, 83.450
格子定数 [度]	90.00, 110.41, 90.00

精密化法

残基	42.870 - 2.450
R因子	0.187
Rwork	0.184
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
結合長の平均二乗偏差(RMSD) [Å]	0.014
結合角の平均二乗偏差(RMSD) [度]	1.534
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.7.0029)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	50.000	2.510
分解能 [Å] (高)	2.450	2.450
Rmerge_l_obs	0.046	0.504
独立反射数	29617	2177
<I/σ(I)>	20.27	2.5
完全性 [%]	97.9	99
冗長性	3.3	3.3

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, SITTING DROP	7.14	289	5.0MG/ML VCID7620 + 0.5MM T-049 1MM DTT, 0.1MM ZNCL2, 0.1MM MGCL2 (BATCH 1214023) AGAINST OPTIMIZATION MATRIX BASED ON CONDITION MORPHEUS C8, 47.47%V/V OF 2X MORPHEUS-PPT4 (FINAL = 11.8% W/V PEG1,000 , 11.8% W/V PEG3,350 , 11.8% W/V MPD), 0.03M NPS (SODIUM NITRATE, DISODIUM HYDROGEN PHOSPHATE, AMMONIUM SULFATE), 0.1M HEPES PH 7.14, CRYO-PROTECTED - DIRECT (ZQV4-6); TRAY ID 236552B5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K