5EL1

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

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	110.830, 53.300, 37.810
Unit cell angles	90.00, 98.29, 90.00

Refinement procedure

Resolution	47.939 - 1.250
R-factor	0.118
Rwork	0.117
R-free	0.14370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eky
RMSD bond length	0.010
RMSD bond angle	1.176
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]	47.939		1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.073	0.074	0.316
Rmeas	0.088	0.089	0.388
Total number of observations	168617
Number of reflections	58911	684	4066
<I/σ(I)>	8.63	17.97	2.68
Completeness [%]	97.7	95.9	90.7
Redundancy	2.9

Crystallization Conditions

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