4IRT

Crystal structure of a putative neuraminidase (BACOVA_03493) from Bacteroides ovatus ATCC 8483 at 1.74 A resolution

Experimental procedure

Experimental method	MAD
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	2012-10-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.918401,0.979493,0.979296
Spacegroup name	P 21 21 2
Unit cell lengths	101.457, 48.051, 88.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.533 - 1.740
R-factor	0.1703
Rwork	0.169
R-free	0.20470
Structure solution method	MAD
RMSD bond length	0.011
RMSD bond angle	1.449
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	SOLVE
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.533	29.533	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge		0.041	0.613
Total number of observations		1850	7896
Number of reflections	44640
<I/σ(I)>	8.4	14.6	1.2
Completeness [%]	98.6	95.9	88.5
Redundancy	3.4	3.3	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.00M lithium chloride, 14.00% polyethylene glycol 6000, 0.1M MES pH 6.5, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 293K