4NTP

Crystal structure of macrocycles containing A 17-23 (LV(PHI)FAED) and A 30-36 (AII(SAR)L(ORN)V)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	200
Detector technology	CCD
Collection date	2013-09-12
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	H 3
Unit cell lengths	68.180, 68.180, 170.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.090 - 1.987
R-factor	0.209
Rwork	0.207
R-free	0.24610
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.223
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.090	2.370	2.040
High resolution limit [Å]	1.987	2.290	1.987
Rmerge	0.137	0.251	0.485
Number of reflections	20197	2610	3054
<I/σ(I)>	22.24	7.64	2.2
Completeness [%]	99.1	100	78.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	25% Jeffamine M-600, 0.1 M HEPES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K