6EGM

Crystal Structure of a de novo Three-stranded Coiled Coil Peptide Containing D-Leu in a d-site Position of a Tris-thiolate Binding Site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9791
Spacegroup name	H 3 2
Unit cell lengths	37.898, 37.898, 140.667
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.440 - 1.840
R-factor	0.201
Rwork	0.201
R-free	0.20600
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.060	0.054	0.124
Rmeas	0.064	0.058	0.134
Rpim	0.023	0.021	0.049
Total number of observations	49750
Number of reflections	3615	308	317
<I/σ(I)>	19.6
Completeness [%]	99.5	91.4	100
Redundancy	7.6	7.4	8
CC(1/2)		0.996	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	PEG3350, lithium acetate