4E0L

FYLLYYT segment from human Beta 2 Microglobulin (62-68) displayed on 54-membered macrocycle scaffold

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	66.990, 40.780, 23.990
Unit cell angles	90.00, 98.76, 90.00

Refinement procedure

Resolution	19.410 - 1.700
R-factor	0.2311
Rwork	0.228
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.410		1.750
High resolution limit [Å]	1.700	7.620	1.700
Rmerge	0.104	0.036	0.530
Number of reflections	6471
<I/σ(I)>	10.04	23.42	2.38
Completeness [%]	91.5	85.2	64.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	290	0.1M Na/K phosphate buffer pH 6.2, 35% (v/v) 2-methyl-2,4-pentanediol, vapor diffusion, hanging drop, temperature 290K