4XOG

CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS PNEUMONIAE IN COMPLEX WITH Optactin and DANA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-24
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	76.375, 82.498, 116.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.315 - 2.090
R-factor	0.1793
Rwork	0.177
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vw0
RMSD bond length	0.008
RMSD bond angle	1.114
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.130
High resolution limit [Å]	2.090	5.660	2.090
Rmerge	0.078	0.050	0.243
Total number of observations	192331
Number of reflections	42566
<I/σ(I)>	15.4
Completeness [%]	95.9	87.1	95.9
Redundancy	4.5	5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	7% PEG 8000, 0.1M IMIDAZOLE