6AV8

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	2015-05-05
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 65
Unit cell lengths	50.639, 50.639, 20.104
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.850 - 1.890
R-factor	0.21801
Rwork	0.216
R-free	0.26723
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qk7
RMSD bond length	0.027
RMSD bond angle	1.717
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	1.940
High resolution limit [Å]	1.890	1.890
Rmerge	0.058	0.286
Rpim	0.059	0.118
Number of reflections	2417	94
<I/σ(I)>	58.11
Completeness [%]	97.5	80.3
Redundancy	25.9	6.2
CC(1/2)		0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	100 citrate pH = 5, 20% w/w PEG 6000