4KY3

Three-dimensional Structure of the orthorhombic crystal of computationally designed insertion domain , Northeast Structural Genomics Consortium (NESG) Target OR327

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	2013-01-14
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	61.207, 71.850, 118.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.156 - 2.964
R-factor	0.1912
Rwork	0.187
R-free	0.27110
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.349
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (dev_1269)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.964
Rmerge	0.096
Number of reflections	20480
<I/σ(I)>	23.7
Completeness [%]	99.3
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.5	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5). Reservoir 0.1M NaAcetate pH: 4.5 PEG 3350 25%(w/v) , microbatch under oil, temperature 277K