1X1K

Host-guest peptide (Pro-Pro-Gly)4-(Pro-alloHyp-Gly)-(Pro-Pro-Gly)4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL40B2
Synchrotron site	SPring-8
Beamline	BL40B2
Temperature [K]	100
Detector technology	CCD
Collection date	2004-03-21
Detector	ADSC QUANTUM 4
Wavelength(s)	0.8, 1
Spacegroup name	P 1 21 1
Unit cell lengths	26.445, 26.039, 80.309
Unit cell angles	90.00, 89.98, 90.00

Refinement procedure

Resolution	8.000 - 1.100
Rwork	0.170
R-free	0.23160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1itt
RMSD bond length	0.013
RMSD bond angle	0.027
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	CrystalClear ((MSC/RIGAKU))
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.140
High resolution limit [Å]	1.100	1.100
Rmerge		0.220
Number of reflections	43437
<I/σ(I)>		2.4
Completeness [%]	99.7	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	PEG200, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K