9J1V

ESTS1 phthalate ester degrading esterase from Sulfobacillus acidophilus in complex with Monomethyl phthalate

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-18
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 63
格子定数 [Å]	107.984, 107.984, 44.782
格子定数 [度]	90.00, 90.00, 120.00

精密化法

分解能	25.950 - 2.000
Rwork	0.108
R-free	0.20100
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]	1.672
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	27.740	2.050
分解能 [Å] (高)	2.000	2.000
Rmerge_l_obs	0.143	0.517
独立反射数	20399	20399
<I/σ(I)>	18.8	7.8
完全性 [%]	100.0
冗長性	2.8

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION		293.15	Sodium malonate, 0.1 M HEPES (pH 7.0), Jeffamine ED-2001