6JCC

structure of a de novo protein D_1CY5_M1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	35.321, 38.159, 64.153
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.800 - 1.450
R-factor	0.18689
Rwork	0.186
R-free	0.20304
Structure solution method	SAD
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.11.1-2575-000)
Refinement software	PHENIX (1.11.1-2575-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.061	0.422
Rmeas	0.065
Rpim	0.023	0.159
Number of reflections	15784	1523
<I/σ(I)>	29.37
Completeness [%]	98.8
Redundancy	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	0.1 M Sodium acetate trihydrate pH 4.6, 2.0 M Sodium formate