5JSO

Structures of DddQ from Ruegeria lac. Reveal Key Residues for Metal Binding and Catalysis - TRIS bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-20
Detector	NOIR-1
Wavelength(s)	0.976250
Spacegroup name	P 1 21 1
Unit cell lengths	46.870, 87.761, 48.900
Unit cell angles	90.00, 93.37, 90.00

Refinement procedure

Resolution	48.816 - 2.000
R-factor	0.1878
Rwork	0.185
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4la2
RMSD bond length	0.013
RMSD bond angle	0.819
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.817	48.817	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.029	0.220
Rmeas	0.088	0.041	0.310
Rpim	0.046	0.022	0.161
Total number of observations	97454	3157	14047
Number of reflections	26468
<I/σ(I)>	14.1	28.3	5.1
Completeness [%]	99.0	97.9	99
Redundancy	3.7	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MES pH 6.0, 0.2 M LiCl, 20% PEG 6000