4LKR

Crystal structure of deoD-3 gene product from Shewanella oneidensis MR-1, NYSGRC target 029437

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 63 2 2
Unit cell lengths	153.641, 153.641, 52.704
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.1654
Rwork	0.164
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3occ
RMSD bond length	0.008
RMSD bond angle	1.275
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.128	0.071	0.621
Number of reflections	27227
<I/σ(I)>	6.3
Completeness [%]	100.0	99.8	100
Redundancy	9	9.4	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2M sodium citrate, 20% PEG3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K