1L4X

Octameric de novo designed peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ELLIOTT GX-20
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-02-23
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	56.628, 56.628, 113.869
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.020 - 2.000
Rwork	0.242
R-free	0.27800
Structure solution method	SIR
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	SHARP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.060
High resolution limit [Å]	2.000	2.000
Rmerge	0.074	0.463
Number of reflections	14176
<I/σ(I)>	13.2	3.3
Completeness [%]	96.4 *	83.3
Redundancy	7.7	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9 *		magnesium sulphate; sodium acetate or bicine, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 100K
1	VAPOR DIFFUSION, HANGING DROP	9 *		magnesium sulphate; sodium acetate or bicine, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 100K
1	VAPOR DIFFUSION, HANGING DROP	9 *		magnesium sulphate; sodium acetate or bicine, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 100K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Bicine	100 (mM)	pH9.0
2	1	drop	protein	60 (mg/ml)