4J9T

Crystal structure of a putative, de novo designed unnatural amino acid dependent metalloprotein, northeast structural genomics consortium target OR61

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-12
Detector	MAR CCD 165 mm
Wavelength(s)	0.97012
Spacegroup name	P 21 21 21
Unit cell lengths	46.163, 79.677, 83.777
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.021 - 1.400
R-factor	0.1382
Rwork	0.135
R-free	0.16620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1euu
RMSD bond length	0.007
RMSD bond angle	1.148
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	COMO
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.021	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.059	0.420
Number of reflections	61532
<I/σ(I)>	29.2	4.9
Completeness [%]	99.9	99.7
Redundancy	6.1	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microbatch under oil	6.5	277	protein buffer: 10 mM Tris HCl (pH 8). Precipitation cocktail: 100 MM NA CACODYLATE (PH 6.5), 5 mM FeCl2, 15% PEG 3350 Microbatch under oil, temperature 277K