1QYS

Crystal structure of Top7: A computationally designed protein with a novel fold

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-03-24
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9793
Spacegroup name	P 32 2 1
Unit cell lengths	35.900, 35.900, 140.554
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.710 - 2.500
R-factor	0.268
Rwork	0.268
R-free	0.29300
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.350 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.045	0.344
Total number of observations	144933 *
Number of reflections	6989 *
<I/σ(I)>	37.8	5
Completeness [%]	99.1 *	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.6	298	15-20% PEG3350 250mM Ammonium Formate, pH 6.6, VAPOR DIFFUSION, HANGING DROP, STREAK SEEDING, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	reservoir	PEG3350	15-20 (%)
3	1	reservoir	ammonium formate	250 (mM)	pH6.6