6GJ9

PURPLE ACID PHYTASE FROM WHEAT ISOFORM B2 - REGENERATION COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	H 3
Unit cell lengths	126.971, 126.971, 107.518
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.766 - 1.760
R-factor	0.1463
Rwork	0.144
R-free	0.19550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6git
RMSD bond length	0.006
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.300	48.300	1.850
High resolution limit [Å]	1.760	5.560	1.760
Rmerge	0.146	0.062	0.578
Rmeas	0.173	0.072	0.684
Rpim	0.090	0.036	0.358
Number of reflections	63514	1992	9265
<I/σ(I)>	8.3
Completeness [%]	99.0	97.9	98.7
Redundancy	3.5	3.6	3.3
CC(1/2)	0.985	0.993	0.693

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M SODIUM THIOCYANATE; 20% (W/V) PEG 3350