4P4Y

Hexamer formed by a macrocyclic peptide derived from beta-2-microglobulin (63-69) - (ORN)YLL(PHI)YTE(ORN)KVT(MAA)TVK

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	2014-03-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	H 3 2
Unit cell lengths	66.260, 66.260, 154.630
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.130 - 1.509
R-factor	0.1581
Rwork	0.157
R-free	0.17470
RMSD bond length	0.014
RMSD bond angle	1.531
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.130	1.563
High resolution limit [Å]	1.509	1.509
Rmerge	0.057	0.409
Number of reflections	20672
<I/σ(I)>	18.26	3.17
Completeness [%]	98.7	95.68
Redundancy	5.1	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M TRIS buffer, pH 7.5; 0.2 M lithium sulfate; 26% PEG 400