3WW7

Crystal structure of the computationally designed Pizza2 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	2014-05-19
Detector	ADSC QUANTUM 270
Spacegroup name	P 21 21 21
Unit cell lengths	41.235, 69.709, 91.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.491 - 1.697
R-factor	0.1765
Rwork	0.174
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.131
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	1.730
High resolution limit [Å]	1.697	1.700
Rmerge	0.078	0.444
Number of reflections	27597
<I/σ(I)>	29.93	5.09
Completeness [%]	92.7	91.1
Redundancy	4.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20mM Magnesium chloride, 100mM HEPES pH 7.5, 22% Polyacrylic acid 5100 Sodium sult, VAPOR DIFFUSION, SITTING DROP, temperature 293K