2RHT

Crystal Structure of the S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with 3-Cl HOPDA

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2005-07-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	I 41 2 2
格子定数 [Å]	117.774, 117.774, 86.739
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	83.330 - 1.700
R因子	0.154
Rwork	0.153
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
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]	1.220
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	83.330	1.760
分解能 [Å] (高)	1.700	1.700
独立反射数	33456
<I/σ(I)>	29.7	3.3
完全性 [%]	99.6	100
冗長性	9.8	9.3

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.9 M sodium malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K