4RJV

Crystal Structure of a De Novo Designed Ferredoxin Fold, Northeast Structural Genomics Consortium (NESG) Target OR461

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	2014-06-19
Detector	MAR CCD 165 mm
Wavelength(s)	0.97917
Spacegroup name	P 1
Unit cell lengths	37.666, 46.688, 48.066
Unit cell angles	86.49, 72.89, 72.33

Refinement procedure

Resolution	30.172 - 1.523
R-factor	0.2
Rwork	0.199
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pww
RMSD bond length	0.007
RMSD bond angle	1.083
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.172	1.550
High resolution limit [Å]	1.523	1.520
Rmerge	0.199
Number of reflections	42569
Completeness [%]		67
Redundancy	1.7	1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	295	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5). Reservoir solution: 0.5M ADA pH 5.7, 15% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 295K