4NDX

Crystal structure of Staphylococcal nuclease variant Delta+PHS I92N 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	2012-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1000
Spacegroup name	P 1 21 1
Unit cell lengths	31.248, 60.577, 38.283
Unit cell angles	90.00, 93.15, 90.00

Refinement procedure

Resolution	38.230 - 1.496
R-factor	0.1856
Rwork	0.184
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bdc
RMSD bond length	0.020
RMSD bond angle	1.954
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.496	4.070	1.496
Rmerge	0.054	0.049	0.223
Number of reflections	22875
<I/σ(I)>	13.9		6.6
Completeness [%]	99.4	97.5	97.1
Redundancy	6.1	6	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	277	20% MPD, 25 mM potassium phosphate, calcium chloride, pdTp, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K