4NCJ

Crystal Structure of Pyrococcus furiosis Rad50 R805E mutation with ADP Beryllium Flouride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 21 21 21
Unit cell lengths	83.020, 108.482, 148.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.408 - 2.000
R-factor	0.225
Rwork	0.223
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.249
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_1269)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.050
High resolution limit [Å]	2.000	8.930	2.000
Rmerge	0.067	0.017	0.654
Number of reflections	172044	1882	12353
<I/σ(I)>	16.11	53.21	2.02
Completeness [%]	97.7	95.3	94.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	293	100 mM Bicine, 6-14% PEG 20000, 2 mM Dioxane, pH 8.6, vapor diffusion, sitting drop, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	8.6	293	100 mM Bicine, 6-14% PEG 20000, 2 mM Dioxane, pH 8.6, vapor diffusion, sitting drop, temperature 293K