4M4V

Structural evaluation R171L mutant of the aspergillus fumigatus kdnase (sialidase)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-27
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	75.880, 57.970, 94.640
Unit cell angles	90.00, 99.89, 90.00

Refinement procedure

Resolution	12.390 - 1.840
R-factor	0.1559
Rwork	0.154
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xcy
RMSD bond length	0.009
RMSD bond angle	1.201
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	12.394	12.394	1.940
High resolution limit [Å]	1.836	5.810	1.840
Rmerge		0.039	0.278
Total number of observations		9364	35849
Number of reflections	70446
<I/σ(I)>	13.8	15	2.7
Completeness [%]	99.2	89.9	96.9
Redundancy	4.3	4.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% (w/v) PEG 3350, 0.2M sodium nitrate, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 293K