3KB2

Crystal Structure of YorR protein in complex with phosphorylated GDP from Bacillus subtilis, Northeast Structural Genomics Consortium Target SR256

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-06
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97925
Spacegroup name	P 1 21 1
Unit cell lengths	45.478, 63.050, 70.456
Unit cell angles	90.00, 91.57, 90.00

Refinement procedure

Resolution	19.610 - 2.200
R-factor	0.196
Rwork	0.195
R-free	0.26200
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB (then SOLVE/RESOLVE)
Refinement software	CNS (1.2 & XtalView)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.086	0.379
Number of reflections	39552
<I/σ(I)>	14.93	3.38
Completeness [%]	99.8	99.7
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: 100 mM cacodylic acid, 14% PEG 8k, and 240 mM magnesium acetate., VAPOR DIFFUSION, SITTING DROP, temperature 291K