4S3S

Crystal structure of Staphylococcal nuclease variant Delta+PHS I92K/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	PIXEL
Collection date	2010-09-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	31.112, 59.956, 38.291
Unit cell angles	90.00, 94.72, 90.00

Refinement procedure

Resolution	29.980 - 1.640
R-factor	0.1768
Rwork	0.173
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bdc
RMSD bond length	0.018
RMSD bond angle	1.887
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.2.1)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.670
High resolution limit [Å]	1.640	4.450	1.640
Rmerge	0.044	0.029	0.165
Number of reflections	16994
<I/σ(I)>	19.7		11.5
Completeness [%]	98.3	94.5	89.4
Redundancy	6.2	6	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	25% MPD, 25 mM potassium phosphate, calcium chloride, pdTp, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K