4JHQ

Crystal structure of avidin - 6-(6-biotinamidohexanamido)hexanoylferrocene complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	69.693, 78.656, 42.762
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.960 - 1.990
R-factor	0.16452
Rwork	0.162
R-free	0.21023
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yvo
RMSD bond length	0.018
RMSD bond angle	1.957
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	1.990	2.000
Rmerge	0.043	0.179
Number of reflections	16061
<I/σ(I)>	31.45	6.3
Completeness [%]	96.5	82.6
Redundancy	4.6	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	28% mme PEG 5K, 0.2M magnesium formate, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, temperature 293K