3PMF

Crystal structure of Staphylococcal nuclease variant Delta+PHS V23A 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	31.090, 60.186, 37.987
Unit cell angles	90.00, 94.69, 90.00

Refinement procedure

Resolution	32.050 - 1.600
R-factor	0.17768
Rwork	0.174
R-free	0.21263
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3BDC with all H2Os Ca2+ and THP removed and the following truncations: H8A T13A V23A Q30A K64A T82A Y113A V114A Y115A; all b-factors were reset to 20A2.
RMSD bond length	0.019
RMSD bond angle	1.721
Data reduction software	DPS
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.060	0.047	0.231
Number of reflections	17941
<I/σ(I)>	15.8
Completeness [%]	96.9	97.5	93.4
Redundancy	6.2	5.9	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	22% MPD, 25 mM Potassium Phosphate, Calcium Chloride, pdTp, pH 7.0, vapor diffusion, hanging drop, temperature 277K