3KGG

X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): Perdeuteration of proteins for neutron diffraction

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	CCD
Collection date	2007-07-01
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
格子定数 [Å]	43.140, 83.150, 87.440
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	500.000 - 2.100
R因子	0.1764
Rwork	0.176
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2GVW.pdb
結合長の平均二乗偏差(RMSD) [Å]	0.006
結合角の平均二乗偏差(RMSD) [度]	1.431
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	500.000	2.210
分解能 [Å] (高)	2.100	2.100
Rmerge_l_obs		0.577
独立反射数	18978
<I/σ(I)>		2.9
完全性 [%]	99.8	100
冗長性		3.4

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	11 % PEG 6000, RT, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K