6ATL

Exploring Cystine Dense Peptide Space to Open a Unique Molecular Toolbox

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-14
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	27.758, 23.215, 46.308
Unit cell angles	90.00, 94.36, 90.00

Refinement procedure

Resolution	46.170 - 1.800
R-factor	0.13073
Rwork	0.129
R-free	0.17283
Structure solution method	SAD
RMSD bond length	0.022
RMSD bond angle	1.541
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.108	0.306
Rpim	0.033	0.095
Number of reflections	11190	560
<I/σ(I)>	35.3	12.7
Completeness [%]	99.9	100
Redundancy	11.6	11
CC(1/2)	0.976	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	3.15 M AmSO4, 0.1 M citric acid pH 5