3OSO

Crystal structure of Staphylococcal nuclease variant Delta+PHS L25A at cryogenic temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-25
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	31.143, 60.252, 38.013
Unit cell angles	90.00, 94.94, 90.00

Refinement procedure

Resolution	30.130 - 1.600
R-factor	0.1709
Rwork	0.167
R-free	0.20588
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3BDC with all H20s Ca2+ and THP removed and the following truncations: H8A T13A L25A Q30A K64A Q80A T82A M98A Y113A V114A Y115A K116A Q131A K134A and K136A; all b-factors were reset to 20 A2.
RMSD bond length	0.018
RMSD bond angle	1.780
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.3)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.000	60.000	1.370
High resolution limit [Å]	1.350	3.660	1.350
Rmerge	0.050	0.029	0.583
Number of reflections	27209
<I/σ(I)>	15.8
Completeness [%]	88.7	97.7	36.4
Redundancy	6.6	7.3	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	25% MPD, 25 mM Potassium Phosphate, Calcium Chloride, pdTp, pH 7.0, vapor diffusion, hanging drop, temperature 277K