7AEY

Salmonella typhimurium neuraminidase in complex with isocarba-DANA.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-02-27
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.79
Spacegroup name	P 21 21 21
Unit cell lengths	47.089, 81.375, 90.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.321 - 0.919
Rwork	0.099
R-free	0.11510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sil
RMSD bond length	0.023
RMSD bond angle	2.346
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.325	0.940
High resolution limit [Å]	0.918	0.920
Rmeas	0.078	0.511
Number of reflections	236859	28378
<I/σ(I)>	19.78	1.97
Completeness [%]	97.8	82
Redundancy	3.5	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	Crystals grown by hanging drop vapour diffusion. A 1:1 mixture of protein solution and an 8:4 mixture of K2HPO4 to KH2PO4 was placed above a well of an 8:6 solution of K2HPO4 to KH2PO4. Then serially cryoprotected in situ to 40% glycerol (v/v with mother liquor) in 10% increments over a period of a few minutes. A 2.5mM solution of isocarba-DANA was then soaked into the resultant crystals for 90 minutes at a temperature of 293K.