3WW8

Crystal structure of the computationally designed Pizza3 protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	CCD
Collection date	2013-10-28
Detector	ADSC QUANTUM 270
Wavelength(s)	0.98000
Spacegroup name	P 21 21 21
Unit cell lengths	48.882, 56.213, 69.966
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.071 - 1.402
R-factor	0.1875
Rwork	0.186
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.158
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1412))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.065	0.426
Number of reflections	37433
<I/σ(I)>	40.16	3.88
Completeness [%]	97.3	95.1
Redundancy	5.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.6M Ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 293K