6EGL

Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing a D-Leu in the Second Coordination Sphere of a Non-metalated Tris-thiolate Binding Site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	H 3 2
Unit cell lengths	38.213, 38.213, 140.655
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	9.280 - 1.400
R-factor	0.177
Rwork	0.177
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ljm
RMSD bond length	0.010
RMSD bond angle	1.260
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER-TNT (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.400
High resolution limit [Å]	1.380	3.750	1.380
Rmerge	0.063	0.054	0.531
Rmeas	0.066	0.058	0.558
Rpim	0.021	0.020	0.173
Total number of observations	88359
Number of reflections	8486	432	416
<I/σ(I)>	10.5
Completeness [%]	99.3	89.3	100
Redundancy	10.4	8.5	10.4
CC(1/2)		0.995	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MES, pH 6.5, 25% PEG2000 MME