5EMU

Crystal structure of deoxyribose-phosphate aldolase from Escherichia coli (K58E-Y96W mutant) after acetaldehyde treatment and heating

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	110.780, 53.300, 37.860
Unit cell angles	90.00, 98.31, 90.00

Refinement procedure

Resolution	47.934 - 1.500
R-factor	0.1516
Rwork	0.150
R-free	0.17480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eky
RMSD bond length	0.007
RMSD bond angle	0.887
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]	47.934		1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.080	0.039	0.567
Rmeas	0.096	0.047	0.691
Total number of observations	103701
Number of reflections	34544	398	2479
<I/σ(I)>	8.66	27.71	1.77
Completeness [%]	98.5	94.8	96.3
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEG 4000, 2-propanol, HEPES buffer