6DS9

Elongated version of a de novo designed three helix bundle structure (GRa3D)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	H 3
Unit cell lengths	46.396, 46.396, 109.303
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	9.230 - 1.340
R-factor	0.18
Rwork	0.180
R-free	0.18600
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	0.920
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.360
High resolution limit [Å]	1.340	3.640	1.340
Rmerge	0.033	0.020	0.324
Rmeas	0.037	0.023	0.377
Rpim	0.016	0.010	0.189
Total number of observations	107459
Number of reflections	19532	944	832
<I/σ(I)>	16.2
Completeness [%]	98.8	94.8	82.1
Redundancy	5.5	5.5	3.6
CC(1/2)		0.999	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	2.1 M Disodium DL Malate 200 mM Sodium Thiosulfate