6ATU

Exploring Cystine Dense Peptide Space to Open a Unique Molecular Toolbox

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 41
Unit cell lengths	71.333, 71.333, 214.444
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.330 - 2.400
R-factor	0.19915
Rwork	0.196
R-free	0.24825
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fle
RMSD bond length	0.012
RMSD bond angle	1.197
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]	71.330	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.072	0.491
Rpim	0.028	0.196
Number of reflections	41565	2035
<I/σ(I)>	29.91
Completeness [%]	99.2	97.2
Redundancy	7.2	6.8
CC(1/2)		0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.4M Na malonate pH 7.0