4QF4

Crystal structure of Staphylococcal nuclease variant V23M 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	2013-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 41
Unit cell lengths	67.530, 67.530, 62.817
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 1.800
R-factor	0.2098
Rwork	0.208
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1snc
RMSD bond length	0.018
RMSD bond angle	1.905
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.073	0.060	0.316
Number of reflections	26669
<I/σ(I)>	9.6		9
Completeness [%]	99.7	99.5	100
Redundancy	12.1	11.5	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	32% MPD, 25 mM Potassium Phosphate, Calcium Chloride, pdTp, pH 6.0, vapor diffusion, hanging drop, temperature 277K