3MHB

Crystal structure of Staphylococcal nuclease variant Delta+PHS L38A 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)	1.1000
Spacegroup name	P 1 21 1
Unit cell lengths	31.040, 60.576, 38.165
Unit cell angles	90.00, 93.29, 90.00

Refinement procedure

Resolution	30.990 - 1.550
R-factor	0.193
Rwork	0.188
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3BDC with all H2Os Ca2+ and THP removed and the following truncations: H8A T13A Q30A L36A L37A L38A K64A D77A T82A Y91A Y113A V114A Y115A and N118A; all b-factors were reset to 20.
RMSD bond length	0.024
RMSD bond angle	2.217
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]	60.000	60.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.052	0.034	0.282
Number of reflections	20512
<I/σ(I)>	17.2
Completeness [%]	99.2	96.2	92.9
Redundancy	6.9	6.9	5.8

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 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K