4KAJ

X-Ray Structure of the complex of Haloalkane dehalogenase HaloTag7 with HALTS, Northeast Structural Genomics Consortium (NESG) Target OR151

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	2012-11-02
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	63.026, 63.026, 164.073
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.417 - 1.948
R-factor	0.1687
Rwork	0.167
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e46
RMSD bond length	0.008
RMSD bond angle	1.087
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (dev_1269)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.948
Rmerge	0.095
Number of reflections	46185
<I/σ(I)>	17.9
Completeness [%]	99.9
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: manganese chloride 0.1M, bis-tris propane 0.1M, PEG 4000 20%, microbatch under oil, temperature 277K