5C6M

Crystal structure of deoxyribose-phosphate aldolase from Shewanella halifaxensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.900
Spacegroup name	C 1 2 1
Unit cell lengths	154.030, 52.510, 143.210
Unit cell angles	90.00, 122.34, 90.00

Refinement procedure

Resolution	48.700 - 1.760
R-factor	0.1696
Rwork	0.168
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c2x
RMSD bond length	0.006
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.700		1.810
High resolution limit [Å]	1.760	7.870	1.760
Rmerge	0.068	0.029	0.698
Rmeas	0.078	0.033	0.801
Total number of observations	391576
Number of reflections	95913	1165	7080
<I/σ(I)>	12.33	36.96	2.04
Completeness [%]	99.4	98.6	99.6
Redundancy	4.1		4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	PEG 6000, lithium chloride, sodium acetate, MES buffer