5C55

Crystal structure of the Y138F mutant of C.glutamicum N-acetylneuraminic acid lyase in complex with pyruvate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	55.893, 149.959, 143.444
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.300 - 1.700
R-factor	0.1459
Rwork	0.144
R-free	0.17610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c54
RMSD bond length	0.019
RMSD bond angle	1.855
Data scaling software	HKL-2000
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.065	0.035	0.632
Rmeas	0.071	0.038	0.681
Rpim	0.026	0.014	0.249
Total number of observations	448127
Number of reflections	65906
<I/σ(I)>	13.6
Completeness [%]	97.8	94.9	95.9
Redundancy	6.8	6.9	7
CC(1/2)		0.999	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	0.1 M Bis-Tris, 32% PEG 3350, 0.6 M ammonium acetate