4P4X

Dodecamer formed by a macrocyclic peptide derived from beta-2-microglobulin (63-69) - (ORN)YLL(PHI)YTE(ORN)KVA(MLE)AVK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 41 2 2
Unit cell lengths	61.343, 61.343, 113.963
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.296 - 1.898
R-factor	0.2115
Rwork	0.209
R-free	0.23500
RMSD bond length	0.011
RMSD bond angle	1.442
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.300	1.965
High resolution limit [Å]	1.897	1.897
Rmerge	0.029	0.383
Number of reflections	35831
<I/σ(I)>	12.49	2.02
Completeness [%]	99.9	99.09
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M Tris, pH 7.5; 0.2 M lithium sulfate; 25% PEG 400