4XIK

Crystal structure of NanB sialidase from streptococcus pneumoniae in complex 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	76.182, 82.656, 116.995
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.394 - 1.910
R-factor	0.1719
Rwork	0.170
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vw0
RMSD bond length	0.007
RMSD bond angle	1.101
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	1.940
High resolution limit [Å]	1.910	5.180	1.910
Rmerge	0.063	0.037	0.273
Total number of observations	270195
Number of reflections	57785
<I/σ(I)>	16.8
Completeness [%]	99.7	95.1	99.9
Redundancy	4.7	4.6	4.5

Crystallization Conditions

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