6AVA

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	2015-07-02
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	41.437, 41.437, 88.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.500 - 2.200
R-factor	0.17545
Rwork	0.172
R-free	0.23558
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sis
RMSD bond length	0.008
RMSD bond angle	1.337
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.124	0.348
Rpim	0.021	0.049
Number of reflections	4317	409
<I/σ(I)>	44.9	26.7
Completeness [%]	100.0	100
Redundancy	58.4	59.5
CC(1/2)		0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	100 mM Na Acetate pH 4.5, 600 mM AmPO4