4XJ8

Crystal structure of apo NanB sialidase from streptococcus pneumoniae at pH 5.0 in 50mM sodium Acetate with DMSO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-15
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	75.994, 82.771, 117.014
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.301 - 2.749
R-factor	0.1874
Rwork	0.183
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vw0
RMSD bond length	0.008
RMSD bond angle	1.128
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.640
High resolution limit [Å]	2.600	7.030	2.600
Rmerge	0.099	0.046	0.276
Total number of observations	77288
Number of reflections	20648
<I/σ(I)>	13.4
Completeness [%]	87.5	81.1	94.4
Redundancy	3.7	3.9	3.7

Crystallization Conditions

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