5C39

Crystal structure of a designed Mn binding peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-16
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	41.162, 52.465, 52.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.000 - 1.751
R-factor	0.2014
Rwork	0.200
R-free	0.23560
Structure solution method	FOURIER SYNTHESIS
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall
Low resolution limit [Å]	26.000
High resolution limit [Å]	1.750
Rmerge	0.141
Number of reflections	10892
<I/σ(I)>	16.2
Completeness [%]	99.8
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	At 140 uM, dialyzed against 15 mM HEPES + MnCl2, overnight. Concentrated to 100 mM and used hanging drop diffusion against 35% 1,4 dioxane mixed 1:1 in the drop.