3NI3

54-Membered ring macrocyclic beta-sheet peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97853, 0.9200, 0.9205, 0.8670
Spacegroup name	P 21 21 21
Unit cell lengths	64.045, 64.194, 64.247
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 1.340
R-factor	0.1504
Rwork	0.150
R-free	0.15680
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.709
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.370
High resolution limit [Å]	1.340	3.950	1.350
Rmerge	0.077	0.054	0.453
Number of reflections	56158
<I/σ(I)>	13.4
Completeness [%]	95.1	92.3	99.9
Redundancy	6.9	6.4	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2M Magnesium Chloride, 0.1M HEPES pH 7.5, 30% isopropanol, vapor diffusion, sitting drop, temperature 298K