3MVV

Crystal structure of Staphylococcal nuclease variant Delta+PHS F34A 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)	1.0080
Spacegroup name	P 1 21 1
Unit cell lengths	30.577, 61.163, 38.620
Unit cell angles	90.00, 92.52, 90.00

Refinement procedure

Resolution	38.580 - 1.720
R-factor	0.187
Rwork	0.182
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3BDC with all H2O Ca2+ and THP removed and the following truncations: H8A T13A Q30A F34A K64A T82A Y113A V114A Y115A; all b-factors were reset to 20.
RMSD bond length	0.016
RMSD bond angle	1.581
Data reduction software	DENZO
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]	50.000	50.000	1.750
High resolution limit [Å]	1.720	4.670	1.720
Rmerge	0.058	0.040	0.280
Number of reflections	15190
<I/σ(I)>	16.8
Completeness [%]	99.7	96.9	99.9
Redundancy	7.3	6.9	6.9

Crystallization Conditions

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