3ITP

Crystal structure of Staphylococcal nuclease variant Delta+PHS F34K 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	2009-08-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	31.027, 60.296, 38.249
Unit cell angles	90.00, 92.26, 90.00

Refinement procedure

Resolution	32.280 - 1.750
R-factor	0.204
Rwork	0.203
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 3BDC residue 34 truncated to ALA all water molecules and ligands were removed All b-factors set to 20A^2 all alternate residue conformations deleted defaulting to conformation A
RMSD bond length	0.026
RMSD bond angle	1.215
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.3)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.046	0.323
Number of reflections	19271
<I/σ(I)>	26.9
Completeness [%]	93.9	60.1
Redundancy	7.3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	29%(w/v) MPD, 25 mM Potassium Phosphate, Calcium Chloride (3 M eq), pdTp (2 M eq), 5.5 (mg protein)/mL in stock solution; 4uL protein stock and 4uL well solution per drop; 1-2 weeks of growth, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K