7SOH

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	2016-10-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	22.498, 26.350, 47.738
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.870 - 1.810
R-factor	0.175
Rwork	0.173
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6atw
RMSD bond length	0.018
RMSD bond angle	1.855
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.875
High resolution limit [Å]	1.810	1.810
Rmerge	0.057
Rmeas	0.064
Number of reflections	2451	91
<I/σ(I)>	33
Completeness [%]	86.0	15.6
Redundancy	5.4
CC(1/2)	0.988	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.2 M tri-Potassium Citrate, 20% (w/v) PEG3350