4NCI

Crystal Structure of Pyrococcus furiosis Rad50 R805E mutation

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	69.108, 68.019, 74.487
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.243 - 2.300
R-factor	0.2041
Rwork	0.202
R-free	0.25830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.726
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_1233)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.040	0.017	0.914
Number of reflections	30041
<I/σ(I)>	18.75	52.99	1.61
Completeness [%]	99.9	91.4	99.8

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