3NXW

Crystal structure of Staphylococcal nuclease variant Delta+PHS L125A 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	30.947, 60.640, 38.177
Unit cell angles	90.00, 92.54, 90.00

Refinement procedure

Resolution	30.920 - 1.650
R-factor	0.193
Rwork	0.188
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3BDC with all H2Os Ca2+ and THP removed and the following truncations: H8A T13A Q30A K64A Q80 T82A M98A Y113A V114A Y115A K116A L125A Q131A K134A K136A; all b-factors were reset to 20 A2.
RMSD bond length	0.017
RMSD bond angle	1.633
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.057	0.049	0.207
Number of reflections	17169
<I/σ(I)>	20.3
Completeness [%]	99.4	98.2	93.9
Redundancy	8.2	7.7	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	277	29% MPD, 25 mM Potassium Phosphate, Calcium Chloride, pdTp, pH 9.0, vapor diffusion, hanging drop, temperature 277K