4LYE

Crystal structure of the S105A mutant of a C-C hydrolase, DxnB2 from Sphingomonas wittichii RW1, in complex with substrate HOPDA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9787
Spacegroup name	P 65 2 2
Unit cell lengths	65.715, 65.715, 339.252
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.140 - 2.330
R-factor	0.1872
Rwork	0.185
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.415
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.410
High resolution limit [Å]	2.330	5.020	2.330
Rmerge	0.090	0.043	0.459
Number of reflections	19800
<I/σ(I)>	11.5
Completeness [%]	99.5	97.2	98.5
Redundancy	10.7	9.3	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	298	1.8 M sodium malonate, pH 6.8, vapor diffusion, sitting drop, temperature 298K