3P1H

Crystal structure of Staphylococcal nuclease variant Delta+PHS V23K/I92A 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	2009-07-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	31.131, 60.448, 37.972
Unit cell angles	90.00, 93.56, 90.00

Refinement procedure

Resolution	22.940 - 1.790
R-factor	0.1841
Rwork	0.179
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID: 3BDC Residues 7-141 deleted waters and cofactors all B factors set to 20.00 A2 truncated: H8A T13A V23A Q30A K64A T82A I92A Y113A V114A Y115A
RMSD bond length	0.014
RMSD bond angle	1.499
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	1.820
High resolution limit [Å]	1.790	4.860	1.790
Rmerge	0.075	0.055	0.280
Number of reflections	13067
<I/σ(I)>	14.7
Completeness [%]	98.0	89.9	97
Redundancy	11.8	9.9	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	277	27% MPD, 25 mM Potassium Phosphate, Calcium Chloride, pdTp, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K