6ATW

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	2016-03-09
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	22.539, 26.312, 48.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.020 - 1.530
R-factor	0.13555
Rwork	0.133
R-free	0.17821
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.556
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.095	0.126
Rpim	0.023	0.076
Number of reflections	7263	46
<I/σ(I)>	13.1
Completeness [%]	86.9	10.7
Redundancy	13.1	2.3
CC(1/2)		0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	1.1 M Na malonate pH 7.0, 0.1 M HEPES pH 7.0, 0.5 % Jeffamine ED-2001 pH 7.0