4P4W

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

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	2013-06-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	58.193, 58.193, 121.279
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.534 - 1.498
R-factor	0.1763
Rwork	0.174
R-free	0.20880
RMSD bond length	0.013
RMSD bond angle	1.463
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.534	1.552
High resolution limit [Å]	1.498	1.498
Rmerge	0.035	0.162
Number of reflections	77828
<I/σ(I)>	10.74	4.63
Completeness [%]	99.8	97.94
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.1 M Tris, pH 8.0; 1.5 M ammonium sulfate