3ECQ

Endo-alpha-N-acetylgalactosaminidase from Streptococcus pneumoniae: SeMet structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	210.611, 158.209, 112.436
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	112.509 - 2.900
R-factor	0.192
Rwork	0.190
R-free	0.23500
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.225
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.17)
Phasing software	SHARP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	112.509	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.110	0.592
Total number of observations		74051
Number of reflections	83445
<I/σ(I)>	6.13	2.4
Completeness [%]	99.4	97.4
Redundancy	6.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	29% (w/v) PEG MME 2000, 0.2 M lithium citrate, 0.1 M ammonium acetate, VAPOR DIFFUSION, SITTING DROP, temperature 294K